tert-butyl N-[(3S)-1-[[(3R)-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate

C24H44N4O3 — CID 58689149

IUPACtert-butyl N-[(3S)-1-[[(3R)-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1CCN(C(=O)N(C)[C@@H]2CCN(C3CCC(C)(C)CC3)C2)C1
InChIInChI=1S/C24H44N4O3/c1-23(2,3)31-22(30)26(7)20-11-15-28(17-20)21(29)25(6)19-10-14-27(16-19)18-8-12-24(4,5)13-9-18/h18-20H,8-17H2,1-7H3/t19-,20+/m1/s1
InChIKeyJOCDFNNUHZEXLH-UXHICEINSA-N
MW436.64 g/mol
LogP4.02
Rot. Bonds3

About tert-butyl N-[(3S)-1-[[(3R)-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3S)-1-[[(3R)-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 58689149) has the molecular formula C24H44N4O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[[(3R)-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[[(3R)-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID58689149
Molecular FormulaC24H44N4O3
Molecular Weight436.64 g/mol
Exact Mass436.34
IUPAC Nametert-butyl N-[(3S)-1-[[(3R)-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@H]1CCN(C(=O)N(C)[C@@H]2CCN(C3CCC(C)(C)CC3)C2)C1
InChIInChI=1S/C24H44N4O3/c1-23(2,3)31-22(30)26(7)20-11-15-28(17-20)21(29)25(6)19-10-14-27(16-19)18-8-12-24(4,5)13-9-18/h18-20H,8-17H2,1-7H3/t19-,20+/m1/s1
InChIKeyJOCDFNNUHZEXLH-UXHICEINSA-N
XLogP4.02
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.64
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[[(3R)-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[[(3R)-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate (CID 58689149) is tert-butyl N-[(3S)-1-[[(3R)-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[[(3R)-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[[(3R)-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@H]1CCN(C(=O)N(C)[C@@H]2CCN(C3CCC(C)(C)CC3)C2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[[(3R)-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is JOCDFNNUHZEXLH-UXHICEINSA-N. The full InChI is InChI=1S/C24H44N4O3/c1-23(2,3)31-22(30)26(7)20-11-15-28(17-20)21(29)25(6)19-10-14-27(16-19)18-8-12-24(4,5)13-9-18/h18-20H,8-17H2,1-7H3/t19-,20+/m1/s1.
What are the key properties of tert-butyl N-[(3S)-1-[[(3R)-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3S)-1-[[(3R)-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 436.64 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[[(3R)-1-(4,4-dimethylcyclohexyl)pyrrolidin-3-yl]-methylcarbamoyl]pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 58689149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).