tert-butyl N-[(2S)-1-(4-carbamoylpiperidin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

C21H31N3O5 — CID 18396335

IUPACtert-butyl N-[(2S)-1-(4-carbamoylpiperidin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C21H31N3O5/c1-21(2,3)29-20(27)23-17(14-28-13-15-7-5-4-6-8-15)19(26)24-11-9-16(10-12-24)18(22)25/h4-8,16-17H,9-14H2,1-3H3,(H2,22,25)(H,23,27)/t17-/m0/s1
InChIKeyAAELGXUTMAYAOO-KRWDZBQOSA-N
MW405.50 g/mol
LogP1.82
Rot. Bonds7

About tert-butyl N-[(2S)-1-(4-carbamoylpiperidin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(4-carbamoylpiperidin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (PubChem CID 18396335) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-carbamoylpiperidin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-carbamoylpiperidin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
PubChem CID18396335
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Nametert-butyl N-[(2S)-1-(4-carbamoylpiperidin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C21H31N3O5/c1-21(2,3)29-20(27)23-17(14-28-13-15-7-5-4-6-8-15)19(26)24-11-9-16(10-12-24)18(22)25/h4-8,16-17H,9-14H2,1-3H3,(H2,22,25)(H,23,27)/t17-/m0/s1
InChIKeyAAELGXUTMAYAOO-KRWDZBQOSA-N
XLogP1.82
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]pyrrolidine-2-carboxylate
CID 15283082
tert-butyl N-[(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 142698252
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
methyl (3S)-4-(4-carbamoylpiperidin-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 54412874
5-amino-2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 3645470
(2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]propanoic acid
CID 92507202
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropanoic acid
CID 175150609
(2-morpholin-4-yl-2-oxoethyl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 23519193
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
CID 11500892
9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 100928043
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
(2S)-4-methyl-2-[[1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]piperidine-4-carbonyl]amino]pentanoic acid
CID 92508655

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-carbamoylpiperidin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4-carbamoylpiperidin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate (CID 18396335) is tert-butyl N-[(2S)-1-(4-carbamoylpiperidin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-carbamoylpiperidin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-carbamoylpiperidin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)N1CCC(C(N)=O)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-(4-carbamoylpiperidin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
The InChIKey is AAELGXUTMAYAOO-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-21(2,3)29-20(27)23-17(14-28-13-15-7-5-4-6-8-15)19(26)24-11-9-16(10-12-24)18(22)25/h4-8,16-17H,9-14H2,1-3H3,(H2,22,25)(H,23,27)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4-carbamoylpiperidin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(4-carbamoylpiperidin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate has a molecular weight of 405.50 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(4-carbamoylpiperidin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate is sourced from PubChem (CID 18396335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).