tert-butyl 3-[amino-(3,4-dimethylcyclohexyl)methyl]pyrrolidine-1-carboxylate

C18H34N2O2 — CID 107092470

IUPACtert-butyl 3-[amino-(3,4-dimethylcyclohexyl)methyl]pyrrolidine-1-carboxylate
SMILESCC1CCC(C(N)C2CCN(C(=O)OC(C)(C)C)C2)CC1C
InChIInChI=1S/C18H34N2O2/c1-12-6-7-14(10-13(12)2)16(19)15-8-9-20(11-15)17(21)22-18(3,4)5/h12-16H,6-11,19H2,1-5H3
InChIKeyXHUXPYSYFBCMHE-UHFFFAOYSA-N
MW310.48 g/mol
LogP3.64
Rot. Bonds2

About tert-butyl 3-[amino-(3,4-dimethylcyclohexyl)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[amino-(3,4-dimethylcyclohexyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 107092470) has the molecular formula C18H34N2O2 and a molecular weight of 310.48 g/mol. Its IUPAC name is tert-butyl 3-[amino-(3,4-dimethylcyclohexyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[amino-(3,4-dimethylcyclohexyl)methyl]pyrrolidine-1-carboxylate
PubChem CID107092470
Molecular FormulaC18H34N2O2
Molecular Weight310.48 g/mol
Exact Mass310.26
IUPAC Nametert-butyl 3-[amino-(3,4-dimethylcyclohexyl)methyl]pyrrolidine-1-carboxylate
SMILESCC1CCC(C(N)C2CCN(C(=O)OC(C)(C)C)C2)CC1C
InChIInChI=1S/C18H34N2O2/c1-12-6-7-14(10-13(12)2)16(19)15-8-9-20(11-15)17(21)22-18(3,4)5/h12-16H,6-11,19H2,1-5H3
InChIKeyXHUXPYSYFBCMHE-UHFFFAOYSA-N
XLogP3.64
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[amino-(3,4-dimethylcyclohexyl)methyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(1-amino-2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 82379516
(2S)-2-amino-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]acetic acid
CID 93087503
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 24730213
tert-butyl 3-[(R)-amino(cyclobutyl)methyl]azetidine-1-carboxylate
CID 124665922
tert-butyl 3-(1-aminopropan-2-yl)pyrrolidine-1-carboxylate
CID 82391180
tert-butyl 3-(1-amino-2-ethoxyethyl)pyrrolidine-1-carboxylate
CID 107092558
tert-butyl 3-(1-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 24730216
tert-butyl 3-(1-amino-3-ethylpentyl)pyrrolidine-1-carboxylate
CID 107092651
tert-butyl 4-[(1R)-1-amino-2,2,2-trifluoroethyl]piperidine-1-carboxylate
CID 95731662
tert-butyl 4-[(1S)-1-amino-2,2,2-trifluoroethyl]piperidine-1-carboxylate
CID 95731661
tert-butyl 4-[(1R,2S)-2-amino-1-hydroxybutyl]piperidine-1-carboxylate
CID 86336778

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[amino-(3,4-dimethylcyclohexyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[amino-(3,4-dimethylcyclohexyl)methyl]pyrrolidine-1-carboxylate (CID 107092470) is tert-butyl 3-[amino-(3,4-dimethylcyclohexyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[amino-(3,4-dimethylcyclohexyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[amino-(3,4-dimethylcyclohexyl)methyl]pyrrolidine-1-carboxylate is CC1CCC(C(N)C2CCN(C(=O)OC(C)(C)C)C2)CC1C.
What is the InChIKey of tert-butyl 3-[amino-(3,4-dimethylcyclohexyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is XHUXPYSYFBCMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O2/c1-12-6-7-14(10-13(12)2)16(19)15-8-9-20(11-15)17(21)22-18(3,4)5/h12-16H,6-11,19H2,1-5H3.
What are the key properties of tert-butyl 3-[amino-(3,4-dimethylcyclohexyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[amino-(3,4-dimethylcyclohexyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 310.48 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[amino-(3,4-dimethylcyclohexyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).