tert-butyl N-[1-[1-[4-[(1S)-1-aminoethyl]phenyl]-2-cyclopropylethyl]piperidin-4-yl]-N-methylcarbamate

C24H39N3O2 — CID 166926214

IUPACtert-butyl N-[1-[1-[4-[(1S)-1-aminoethyl]phenyl]-2-cyclopropylethyl]piperidin-4-yl]-N-methylcarbamate
SMILESC[C@H](N)c1ccc(C(CC2CC2)N2CCC(N(C)C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H39N3O2/c1-17(25)19-8-10-20(11-9-19)22(16-18-6-7-18)27-14-12-21(13-15-27)26(5)23(28)29-24(2,3)4/h8-11,17-18,21-22H,6-7,12-16,25H2,1-5H3/t17-,22?/m0/s1
InChIKeyKYPNGESBDIHXTM-LBOXEOMUSA-N
MW401.60 g/mol
LogP4.88
Rot. Bonds6

About tert-butyl N-[1-[1-[4-[(1S)-1-aminoethyl]phenyl]-2-cyclopropylethyl]piperidin-4-yl]-N-methylcarbamate

tert-butyl N-[1-[1-[4-[(1S)-1-aminoethyl]phenyl]-2-cyclopropylethyl]piperidin-4-yl]-N-methylcarbamate (PubChem CID 166926214) has the molecular formula C24H39N3O2 and a molecular weight of 401.60 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[4-[(1S)-1-aminoethyl]phenyl]-2-cyclopropylethyl]piperidin-4-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-[4-[(1S)-1-aminoethyl]phenyl]-2-cyclopropylethyl]piperidin-4-yl]-N-methylcarbamate
PubChem CID166926214
Molecular FormulaC24H39N3O2
Molecular Weight401.60 g/mol
Exact Mass401.30
IUPAC Nametert-butyl N-[1-[1-[4-[(1S)-1-aminoethyl]phenyl]-2-cyclopropylethyl]piperidin-4-yl]-N-methylcarbamate
SMILESC[C@H](N)c1ccc(C(CC2CC2)N2CCC(N(C)C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C24H39N3O2/c1-17(25)19-8-10-20(11-9-19)22(16-18-6-7-18)27-14-12-21(13-15-27)26(5)23(28)29-24(2,3)4/h8-11,17-18,21-22H,6-7,12-16,25H2,1-5H3/t17-,22?/m0/s1
InChIKeyKYPNGESBDIHXTM-LBOXEOMUSA-N
XLogP4.88
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[1-[1-[4-[(1S)-1-aminoethyl]phenyl]-2-cyclopropylethyl]piperidin-4-yl]-N-methylcarbamate with MolForge

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Related Compounds

methyl (2R)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]propanoate
CID 95299629
tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate
CID 175168311
tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]-3-methylbutyl]azetidin-3-yl]-N-methylcarbamate
CID 166925991
tert-butyl N-[1-[(2S)-2-hydroxy-2-phenylethyl]piperidin-4-yl]-N-methylcarbamate
CID 95337387
tert-butyl N-[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]-N-methylcarbamate
CID 95337386
tert-butyl N-methyl-N-[3-(2-methylpropyl)cyclobutyl]carbamate
CID 118422917
tert-butyl N-[1-(4-amino-2-methoxyphenyl)piperidin-4-yl]-N-methylcarbamate
CID 142621549
tert-butyl N-methyl-N-(1-propylpiperidin-4-yl)carbamate
CID 63714385
3-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]propanoic acid
CID 22567910
tert-butyl N-methyl-N-(1-propan-2-ylpiperidin-3-yl)carbamate
CID 119028664
tert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 44890974
tert-butyl N-methyl-N-[1-[(1S)-2,2,2-trifluoro-1-(6-hydrazinyl-3-pyridinyl)ethyl]pyrrolidin-3-yl]carbamate
CID 141434613

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[4-[(1S)-1-aminoethyl]phenyl]-2-cyclopropylethyl]piperidin-4-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[1-[4-[(1S)-1-aminoethyl]phenyl]-2-cyclopropylethyl]piperidin-4-yl]-N-methylcarbamate (CID 166926214) is tert-butyl N-[1-[1-[4-[(1S)-1-aminoethyl]phenyl]-2-cyclopropylethyl]piperidin-4-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[1-[4-[(1S)-1-aminoethyl]phenyl]-2-cyclopropylethyl]piperidin-4-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[1-[4-[(1S)-1-aminoethyl]phenyl]-2-cyclopropylethyl]piperidin-4-yl]-N-methylcarbamate is C[C@H](N)c1ccc(C(CC2CC2)N2CCC(N(C)C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl N-[1-[1-[4-[(1S)-1-aminoethyl]phenyl]-2-cyclopropylethyl]piperidin-4-yl]-N-methylcarbamate?
The InChIKey is KYPNGESBDIHXTM-LBOXEOMUSA-N. The full InChI is InChI=1S/C24H39N3O2/c1-17(25)19-8-10-20(11-9-19)22(16-18-6-7-18)27-14-12-21(13-15-27)26(5)23(28)29-24(2,3)4/h8-11,17-18,21-22H,6-7,12-16,25H2,1-5H3/t17-,22?/m0/s1.
What are the key properties of tert-butyl N-[1-[1-[4-[(1S)-1-aminoethyl]phenyl]-2-cyclopropylethyl]piperidin-4-yl]-N-methylcarbamate?
tert-butyl N-[1-[1-[4-[(1S)-1-aminoethyl]phenyl]-2-cyclopropylethyl]piperidin-4-yl]-N-methylcarbamate has a molecular weight of 401.60 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-[4-[(1S)-1-aminoethyl]phenyl]-2-cyclopropylethyl]piperidin-4-yl]-N-methylcarbamate is sourced from PubChem (CID 166926214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).