tert-butyl N-[(1R,2R)-2-[(R)-[1-(3,4-dichlorophenyl)cyclobutyl]-hydroxymethyl]cyclopentyl]-N-methylcarbamate

C22H31Cl2NO3 — CID 140608085

IUPACtert-butyl N-[(1R,2R)-2-[(R)-[1-(3,4-dichlorophenyl)cyclobutyl]-hydroxymethyl]cyclopentyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCC[C@H]1[C@@H](O)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C22H31Cl2NO3/c1-21(2,3)28-20(27)25(4)18-8-5-7-15(18)19(26)22(11-6-12-22)14-9-10-16(23)17(24)13-14/h9-10,13,15,18-19,26H,5-8,11-12H2,1-4H3/t15-,18-,19-/m1/s1
InChIKeyVWZFQDQUUVIHBQ-ATZDWAIDSA-N
MW428.40 g/mol
LogP5.81
Rot. Bonds4

About tert-butyl N-[(1R,2R)-2-[(R)-[1-(3,4-dichlorophenyl)cyclobutyl]-hydroxymethyl]cyclopentyl]-N-methylcarbamate

tert-butyl N-[(1R,2R)-2-[(R)-[1-(3,4-dichlorophenyl)cyclobutyl]-hydroxymethyl]cyclopentyl]-N-methylcarbamate (PubChem CID 140608085) has the molecular formula C22H31Cl2NO3 and a molecular weight of 428.40 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-2-[(R)-[1-(3,4-dichlorophenyl)cyclobutyl]-hydroxymethyl]cyclopentyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-2-[(R)-[1-(3,4-dichlorophenyl)cyclobutyl]-hydroxymethyl]cyclopentyl]-N-methylcarbamate
PubChem CID140608085
Molecular FormulaC22H31Cl2NO3
Molecular Weight428.40 g/mol
Exact Mass427.17
IUPAC Nametert-butyl N-[(1R,2R)-2-[(R)-[1-(3,4-dichlorophenyl)cyclobutyl]-hydroxymethyl]cyclopentyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CCC[C@H]1[C@@H](O)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C22H31Cl2NO3/c1-21(2,3)28-20(27)25(4)18-8-5-7-15(18)19(26)22(11-6-12-22)14-9-10-16(23)17(24)13-14/h9-10,13,15,18-19,26H,5-8,11-12H2,1-4H3/t15-,18-,19-/m1/s1
InChIKeyVWZFQDQUUVIHBQ-ATZDWAIDSA-N
XLogP5.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.40
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1R,2R)-2-[(R)-[1-(3,4-dichlorophenyl)cyclobutyl]-hydroxymethyl]cyclopentyl]-N-methylcarbamate with MolForge

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Related Compounds

tert-butyl N-methyl-N-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)cyclopentyl]carbamate
CID 158865986
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CID 154279846
1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one
CID 19823701
tert-butyl N-[1-(4-chlorophenyl)cyclobutyl]-N-methylcarbamate
CID 91308995
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CID 76685501
tert-butyl N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylcarbamate
CID 22452656
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CID 19823817
cyclobutyl-[2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyethyl]azanium
CID 140667641
ethyl N-[1-(3,4-dichlorophenyl)-2-methylcyclohexyl]-N-methylcarbamate
CID 175308181
tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
tert-butyl N-[2-[4-(3,4-dichlorophenyl)oxan-4-yl]ethyl]-N-ethylcarbamate
CID 118673318
2-[1-(3,4-dichlorophenyl)cyclobutyl]-2-hydroxyacetonitrile
CID 19823670

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-2-[(R)-[1-(3,4-dichlorophenyl)cyclobutyl]-hydroxymethyl]cyclopentyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-2-[(R)-[1-(3,4-dichlorophenyl)cyclobutyl]-hydroxymethyl]cyclopentyl]-N-methylcarbamate (CID 140608085) is tert-butyl N-[(1R,2R)-2-[(R)-[1-(3,4-dichlorophenyl)cyclobutyl]-hydroxymethyl]cyclopentyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-2-[(R)-[1-(3,4-dichlorophenyl)cyclobutyl]-hydroxymethyl]cyclopentyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-2-[(R)-[1-(3,4-dichlorophenyl)cyclobutyl]-hydroxymethyl]cyclopentyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CCC[C@H]1[C@@H](O)C1(c2ccc(Cl)c(Cl)c2)CCC1.
What is the InChIKey of tert-butyl N-[(1R,2R)-2-[(R)-[1-(3,4-dichlorophenyl)cyclobutyl]-hydroxymethyl]cyclopentyl]-N-methylcarbamate?
The InChIKey is VWZFQDQUUVIHBQ-ATZDWAIDSA-N. The full InChI is InChI=1S/C22H31Cl2NO3/c1-21(2,3)28-20(27)25(4)18-8-5-7-15(18)19(26)22(11-6-12-22)14-9-10-16(23)17(24)13-14/h9-10,13,15,18-19,26H,5-8,11-12H2,1-4H3/t15-,18-,19-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-2-[(R)-[1-(3,4-dichlorophenyl)cyclobutyl]-hydroxymethyl]cyclopentyl]-N-methylcarbamate?
tert-butyl N-[(1R,2R)-2-[(R)-[1-(3,4-dichlorophenyl)cyclobutyl]-hydroxymethyl]cyclopentyl]-N-methylcarbamate has a molecular weight of 428.40 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-2-[(R)-[1-(3,4-dichlorophenyl)cyclobutyl]-hydroxymethyl]cyclopentyl]-N-methylcarbamate is sourced from PubChem (CID 140608085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).