[[(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

C25H37N3O8 — CID 87620865

IUPAC[[(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
SMILESCCCCCCCCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C=NOC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H37N3O8/c1-4-5-6-7-8-9-10-11-16-32-21-20(33-23-22(21)34-25(2,3)35-23)17-26-36-24(29)27-18-12-14-19(15-13-18)28(30)31/h12-15,17,20-23H,4-11,16H2,1-3H3,(H,27,29)/t20-,21+,22-,23-/m1/s1
InChIKeyDOUBFORJARVZIV-KAOXLYBCSA-N
MW507.58 g/mol
LogP5.53
Rot. Bonds14

About [[(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

[[(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 (PubChem CID 87620865) has the molecular formula C25H37N3O8 and a molecular weight of 507.58 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID87620865
Molecular FormulaC25H37N3O8
Molecular Weight507.58 g/mol
Exact Mass507.26
IUPAC Name[[(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
SMILESCCCCCCCCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C=NOC(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H37N3O8/c1-4-5-6-7-8-9-10-11-16-32-21-20(33-23-22(21)34-25(2,3)35-23)17-26-36-24(29)27-18-12-14-19(15-13-18)28(30)31/h12-15,17,20-23H,4-11,16H2,1-3H3,(H,27,29)/t20-,21+,22-,23-/m1/s1
InChIKeyDOUBFORJARVZIV-KAOXLYBCSA-N
XLogP5.53
TPSA130.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.58
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(E)-[(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-methoxyphenyl)carbamate
CID 11712920
[(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
[(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
butyl N-(4-nitrophenyl)carbamate
CID 522878
N-(4-nitrophenyl)hexadecanamide
CID 14087849
N-(4-nitrophenyl)tridecanamide
CID 86103066
(1S,2R,6S,8R,9R)-4,4,11,11-tetramethyl-N-[2-(4-nitroanilino)-2-oxoethyl]-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecane-8-carboxamide
CID 40870666
O-hexadecyl N-(4-nitrophenyl)carbamothioate
CID 57068137
[(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
(E)-3-(3-methoxy-4-pentoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 19165851
[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
[(E)-(4-nitrophenyl)methylideneamino] N-(4-chlorophenyl)carbamate
CID 5338215

Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is CCCCCCCCCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C=NOC(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [[(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?
The InChIKey is DOUBFORJARVZIV-KAOXLYBCSA-N. The full InChI is InChI=1S/C25H37N3O8/c1-4-5-6-7-8-9-10-11-16-32-21-20(33-23-22(21)34-25(2,3)35-23)17-26-36-24(29)27-18-12-14-19(15-13-18)28(30)31/h12-15,17,20-23H,4-11,16H2,1-3H3,(H,27,29)/t20-,21+,22-,23-/m1/s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 507.58 g/mol, XLogP of 5.53, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 87620865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).