tert-butyl (3R)-3-[(4-cycloheptylcyclohexanecarbonyl)amino]pyrrolidine-1-carboxylate

C23H40N2O3 — CID 139459619

IUPACtert-butyl (3R)-3-[(4-cycloheptylcyclohexanecarbonyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)C2CCC(C3CCCCCC3)CC2)C1
InChIInChI=1S/C23H40N2O3/c1-23(2,3)28-22(27)25-15-14-20(16-25)24-21(26)19-12-10-18(11-13-19)17-8-6-4-5-7-9-17/h17-20H,4-16H2,1-3H3,(H,24,26)/t18?,19?,20-/m1/s1
InChIKeyCKUWHHGCQVJBTE-SOAGJPPSSA-N
MW392.58 g/mol
LogP4.89
Rot. Bonds3

About tert-butyl (3R)-3-[(4-cycloheptylcyclohexanecarbonyl)amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(4-cycloheptylcyclohexanecarbonyl)amino]pyrrolidine-1-carboxylate (PubChem CID 139459619) has the molecular formula C23H40N2O3 and a molecular weight of 392.58 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(4-cycloheptylcyclohexanecarbonyl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(4-cycloheptylcyclohexanecarbonyl)amino]pyrrolidine-1-carboxylate
PubChem CID139459619
Molecular FormulaC23H40N2O3
Molecular Weight392.58 g/mol
Exact Mass392.30
IUPAC Nametert-butyl (3R)-3-[(4-cycloheptylcyclohexanecarbonyl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](NC(=O)C2CCC(C3CCCCCC3)CC2)C1
InChIInChI=1S/C23H40N2O3/c1-23(2,3)28-22(27)25-15-14-20(16-25)24-21(26)19-12-10-18(11-13-19)17-8-6-4-5-7-9-17/h17-20H,4-16H2,1-3H3,(H,24,26)/t18?,19?,20-/m1/s1
InChIKeyCKUWHHGCQVJBTE-SOAGJPPSSA-N
XLogP4.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.58
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 3-[(2-oxo-2-piperidin-1-ylethyl)amino]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(4-cycloheptylcyclohexanecarbonyl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(4-cycloheptylcyclohexanecarbonyl)amino]pyrrolidine-1-carboxylate (CID 139459619) is tert-butyl (3R)-3-[(4-cycloheptylcyclohexanecarbonyl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(4-cycloheptylcyclohexanecarbonyl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(4-cycloheptylcyclohexanecarbonyl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)C2CCC(C3CCCCCC3)CC2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(4-cycloheptylcyclohexanecarbonyl)amino]pyrrolidine-1-carboxylate?
The InChIKey is CKUWHHGCQVJBTE-SOAGJPPSSA-N. The full InChI is InChI=1S/C23H40N2O3/c1-23(2,3)28-22(27)25-15-14-20(16-25)24-21(26)19-12-10-18(11-13-19)17-8-6-4-5-7-9-17/h17-20H,4-16H2,1-3H3,(H,24,26)/t18?,19?,20-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(4-cycloheptylcyclohexanecarbonyl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(4-cycloheptylcyclohexanecarbonyl)amino]pyrrolidine-1-carboxylate has a molecular weight of 392.58 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(4-cycloheptylcyclohexanecarbonyl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139459619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).