tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate

C24H37N3O4 — CID 170459926

IUPACtert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](NCC2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C24H37N3O4/c1-24(2,3)31-23(29)27-13-7-10-21(17-27)25-16-19-11-14-26(15-12-19)22(28)30-18-20-8-5-4-6-9-20/h4-6,8-9,19,21,25H,7,10-18H2,1-3H3/t21-/m1/s1
InChIKeySTIUZDCOJGXEDR-OAQYLSRUSA-N
MW431.58 g/mol
LogP4.02
Rot. Bonds5

About tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate

tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate (PubChem CID 170459926) has the molecular formula C24H37N3O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
PubChem CID170459926
Molecular FormulaC24H37N3O4
Molecular Weight431.58 g/mol
Exact Mass431.28
IUPAC Nametert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](NCC2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C24H37N3O4/c1-24(2,3)31-23(29)27-13-7-10-21(17-27)25-16-19-11-14-26(15-12-19)22(28)30-18-20-8-5-4-6-9-20/h4-6,8-9,19,21,25H,7,10-18H2,1-3H3/t21-/m1/s1
InChIKeySTIUZDCOJGXEDR-OAQYLSRUSA-N
XLogP4.02
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylate
CID 68754722
benzyl 4-[(cyclohexylamino)methyl]piperidine-1-carboxylate
CID 170459943
benzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate
CID 168979000
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
tert-butyl (3R)-3-(phenylmethoxyamino)piperidine-1-carboxylate
CID 126709456
tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl (3R)-3-(3-phenylpropylamino)piperidine-1-carboxylate
CID 175261637
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate (CID 170459926) is tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](NCC2CCN(C(=O)OCc3ccccc3)CC2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate?
The InChIKey is STIUZDCOJGXEDR-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H37N3O4/c1-24(2,3)31-23(29)27-13-7-10-21(17-27)25-16-19-11-14-26(15-12-19)22(28)30-18-20-8-5-4-6-9-20/h4-6,8-9,19,21,25H,7,10-18H2,1-3H3/t21-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate has a molecular weight of 431.58 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 170459926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).