tert-butyl 2-[(3R,4S)-4-cyano-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate

C20H25N3O5 — CID 101271377

IUPACtert-butyl 2-[(3R,4S)-4-cyano-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CC[C@H](C#N)[C@@H](NC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C20H25N3O5/c1-20(2,3)28-16(24)12-23-10-9-15(11-21)17(18(23)25)22-19(26)27-13-14-7-5-4-6-8-14/h4-8,15,17H,9-10,12-13H2,1-3H3,(H,22,26)/t15-,17-/m1/s1
InChIKeyONHPBQSKEDZPOT-NVXWUHKLSA-N
MW387.44 g/mol
LogP2.00
Rot. Bonds5

About tert-butyl 2-[(3R,4S)-4-cyano-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate

tert-butyl 2-[(3R,4S)-4-cyano-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate (PubChem CID 101271377) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is tert-butyl 2-[(3R,4S)-4-cyano-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,4S)-4-cyano-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
PubChem CID101271377
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC Nametert-butyl 2-[(3R,4S)-4-cyano-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CC[C@H](C#N)[C@@H](NC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C20H25N3O5/c1-20(2,3)28-16(24)12-23-10-9-15(11-21)17(18(23)25)22-19(26)27-13-14-7-5-4-6-8-14/h4-8,15,17H,9-10,12-13H2,1-3H3,(H,22,26)/t15-,17-/m1/s1
InChIKeyONHPBQSKEDZPOT-NVXWUHKLSA-N
XLogP2.00
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[(3R,4S)-4-cyano-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate with MolForge

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Related Compounds

benzyl (3R,4S)-4-cyano-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxopiperidine-3-carboxylate
CID 11245726
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 22946050
benzyl N-[(3R,4S)-4-(aminomethyl)-1-ethyl-2-oxopiperidin-3-yl]carbamate
CID 59739755
benzyl N-[2-[[2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]acetyl]amino]ethyl]carbamate
CID 11568245
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
methyl 2-[(3R)-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate
CID 71228630
benzyl (2S)-4-(2-methoxy-2-oxoethyl)-2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-3-oxopiperazine-1-carboxylate
CID 10694128
benzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate
CID 78099211
benzyl N-[(1S,2S)-2-cyanocyclopentyl]carbamate
CID 23636183
benzyl N-(piperidin-4-ylmethyl)carbamate;tert-butyl 2-[4-(phenylmethoxycarbonylaminomethyl)piperidin-1-yl]acetate;methane
CID 159207468
methyl 2-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,10-bis(2-oxo-2-phenylmethoxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 118103309

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,4S)-4-cyano-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,4S)-4-cyano-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate (CID 101271377) is tert-butyl 2-[(3R,4S)-4-cyano-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,4S)-4-cyano-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,4S)-4-cyano-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate is CC(C)(C)OC(=O)CN1CC[C@H](C#N)[C@@H](NC(=O)OCc2ccccc2)C1=O.
What is the InChIKey of tert-butyl 2-[(3R,4S)-4-cyano-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate?
The InChIKey is ONHPBQSKEDZPOT-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-20(2,3)28-16(24)12-23-10-9-15(11-21)17(18(23)25)22-19(26)27-13-14-7-5-4-6-8-14/h4-8,15,17H,9-10,12-13H2,1-3H3,(H,22,26)/t15-,17-/m1/s1.
What are the key properties of tert-butyl 2-[(3R,4S)-4-cyano-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate?
tert-butyl 2-[(3R,4S)-4-cyano-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate has a molecular weight of 387.44 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,4S)-4-cyano-2-oxo-3-(phenylmethoxycarbonylamino)piperidin-1-yl]acetate is sourced from PubChem (CID 101271377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).