benzyl (3S)-3-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate

C17H26N2O2 — CID 97175006

IUPACbenzyl (3S)-3-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate
SMILESCC(C)N[C@@]1(C)CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H26N2O2/c1-14(2)18-17(3)10-7-11-19(13-17)16(20)21-12-15-8-5-4-6-9-15/h4-6,8-9,14,18H,7,10-13H2,1-3H3/t17-/m0/s1
InChIKeyNVVSPFNLAKPLNQ-KRWDZBQOSA-N
MW290.41 g/mol
LogP3.18
Rot. Bonds4

About benzyl (3S)-3-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate

benzyl (3S)-3-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate (PubChem CID 97175006) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is benzyl (3S)-3-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate
PubChem CID97175006
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Namebenzyl (3S)-3-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate
SMILESCC(C)N[C@@]1(C)CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H26N2O2/c1-14(2)18-17(3)10-7-11-19(13-17)16(20)21-12-15-8-5-4-6-9-15/h4-6,8-9,14,18H,7,10-13H2,1-3H3/t17-/m0/s1
InChIKeyNVVSPFNLAKPLNQ-KRWDZBQOSA-N
XLogP3.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3R)-3-[(4-methoxyphenyl)methylamino]-3-methylpiperidine-1-carboxylate
CID 172750973
benzyl (3R)-3-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 119081423
benzyl 3-methoxy-3-methylpiperidine-1-carboxylate
CID 130477377
3-methyl-1-phenylmethoxycarbonylpiperidine-3-carboxylate
CID 134129406
benzyl 3-amino-3-ethylpiperidine-1-carboxylate
CID 165464075
1-O-benzyl 3-O-ethyl (3R)-3-propan-2-ylpiperidine-1,3-dicarboxylate
CID 97103556
1-O-benzyl 3-O-methyl (3S)-3-ethylpiperidine-1,3-dicarboxylate
CID 97103844
benzyl 1-oxa-7-azaspiro[2.5]octane-7-carboxylate
CID 71649497
benzyl 3-amino-3-(aminomethyl)piperidine-1-carboxylate
CID 164535142
benzyl 2-methyl-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 118883097
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
CID 97294876

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate (CID 97175006) is benzyl (3S)-3-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate is CC(C)N[C@@]1(C)CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3S)-3-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate?
The InChIKey is NVVSPFNLAKPLNQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-14(2)18-17(3)10-7-11-19(13-17)16(20)21-12-15-8-5-4-6-9-15/h4-6,8-9,14,18H,7,10-13H2,1-3H3/t17-/m0/s1.
What are the key properties of benzyl (3S)-3-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate?
benzyl (3S)-3-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate has a molecular weight of 290.41 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate is sourced from PubChem (CID 97175006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).