[(1R)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-piperidin-1-ylethyl] N-(4-nitrophenyl)carbamate

C33H53N3O8 — CID 11578317

IUPAC[(1R)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-piperidin-1-ylethyl] N-(4-nitrophenyl)carbamate
SMILESCCCCCCCCCCCCO[C@H]1O[C@H]([C@@H](CN2CCCCC2)OC(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C33H53N3O8/c1-4-5-6-7-8-9-10-11-12-16-23-40-31-30-29(43-33(2,3)44-30)28(42-31)27(24-35-21-14-13-15-22-35)41-32(37)34-25-17-19-26(20-18-25)36(38)39/h17-20,27-31H,4-16,21-24H2,1-3H3,(H,34,37)/t27-,28-,29+,30+,31+/m1/s1
InChIKeyWNPAYYFNDZPCNY-YOGXEWEVSA-N
MW619.80 g/mol
LogP7.18
Rot. Bonds18

About [(1R)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-piperidin-1-ylethyl] N-(4-nitrophenyl)carbamate

[(1R)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-piperidin-1-ylethyl] N-(4-nitrophenyl)carbamate (PubChem CID 11578317) has the molecular formula C33H53N3O8 and a molecular weight of 619.80 g/mol. Its IUPAC name is [(1R)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-piperidin-1-ylethyl] N-(4-nitrophenyl)carbamate.

Molecular Properties

Compound Name[(1R)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-piperidin-1-ylethyl] N-(4-nitrophenyl)carbamate
PubChem CID11578317
Molecular FormulaC33H53N3O8
Molecular Weight619.80 g/mol
Exact Mass619.38
IUPAC Name[(1R)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-piperidin-1-ylethyl] N-(4-nitrophenyl)carbamate
SMILESCCCCCCCCCCCCO[C@H]1O[C@H]([C@@H](CN2CCCCC2)OC(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C33H53N3O8/c1-4-5-6-7-8-9-10-11-12-16-23-40-31-30-29(43-33(2,3)44-30)28(42-31)27(24-35-21-14-13-15-22-35)41-32(37)34-25-17-19-26(20-18-25)36(38)39/h17-20,27-31H,4-16,21-24H2,1-3H3,(H,34,37)/t27-,28-,29+,30+,31+/m1/s1
InChIKeyWNPAYYFNDZPCNY-YOGXEWEVSA-N
XLogP7.18
TPSA121.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.80
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-pyrrolidin-1-ylethyl] N-(4-chlorophenyl)carbamate
CID 11678518
[1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-(azepan-1-yl)ethyl] N-(4-methylphenyl)sulfonylcarbamate
CID 11671810
[1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-piperidin-1-ylethyl] N-(4-methylphenyl)sulfonylcarbamate
CID 11592552
[[(3aR,5R,6S,6aR)-6-decoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino] N-(4-nitrophenyl)carbamate
CID 87620865
[(3aS,5S,6R,6aS)-3a-(decoxymethyl)-2,2-dimethyl-5-(pyrrolidin-1-ylmethyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-yl] N-(4-nitrophenyl)carbamate
CID 11757893
[(2R)-1-piperidin-1-ylpropan-2-yl] N-(4-heptoxyphenyl)carbamate
CID 101362582
[1-[(3aR,5R,6S,6aR)-6-heptoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-morpholin-4-ylethyl] N-(4-methylphenyl)sulfonylcarbamate
CID 11599787
[(E)-[(3aS,4S,6R,6aS)-4-heptoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylideneamino] N-(4-methoxyphenyl)carbamate
CID 11583245
butyl N-(4-nitrophenyl)carbamate
CID 522878
[(4-nitrophenyl)-[4-(pentoxycarbonylamino)phenyl]methyl] hydrogen carbonate
CID 71427555
2-(azocan-1-yl)-N-(4-nitrophenyl)acetamide
CID 8583783
O-hexadecyl N-(4-nitrophenyl)carbamothioate
CID 57068137

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-piperidin-1-ylethyl] N-(4-nitrophenyl)carbamate?
The IUPAC name of [(1R)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-piperidin-1-ylethyl] N-(4-nitrophenyl)carbamate (CID 11578317) is [(1R)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-piperidin-1-ylethyl] N-(4-nitrophenyl)carbamate.
What is the SMILES notation for [(1R)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-piperidin-1-ylethyl] N-(4-nitrophenyl)carbamate?
The canonical SMILES for [(1R)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-piperidin-1-ylethyl] N-(4-nitrophenyl)carbamate is CCCCCCCCCCCCO[C@H]1O[C@H]([C@@H](CN2CCCCC2)OC(=O)Nc2ccc([N+](=O)[O-])cc2)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(1R)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-piperidin-1-ylethyl] N-(4-nitrophenyl)carbamate?
The InChIKey is WNPAYYFNDZPCNY-YOGXEWEVSA-N. The full InChI is InChI=1S/C33H53N3O8/c1-4-5-6-7-8-9-10-11-12-16-23-40-31-30-29(43-33(2,3)44-30)28(42-31)27(24-35-21-14-13-15-22-35)41-32(37)34-25-17-19-26(20-18-25)36(38)39/h17-20,27-31H,4-16,21-24H2,1-3H3,(H,34,37)/t27-,28-,29+,30+,31+/m1/s1.
What are the key properties of [(1R)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-piperidin-1-ylethyl] N-(4-nitrophenyl)carbamate?
[(1R)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-piperidin-1-ylethyl] N-(4-nitrophenyl)carbamate has a molecular weight of 619.80 g/mol, XLogP of 7.18, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(3aS,4S,6R,6aS)-4-dodecoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-piperidin-1-ylethyl] N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 11578317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).