methyl (3S)-4-(4-carbamoylpiperidin-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate

C19H25N3O6 — CID 54412874

IUPACmethyl (3S)-4-(4-carbamoylpiperidin-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C19H25N3O6/c1-27-16(23)11-15(18(25)22-9-7-14(8-10-22)17(20)24)21-19(26)28-12-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H2,20,24)(H,21,26)/t15-/m0/s1
InChIKeyVVJAYRSNTATPDS-HNNXBMFYSA-N
MW391.42 g/mol
LogP0.57
Rot. Bonds7

About methyl (3S)-4-(4-carbamoylpiperidin-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate

methyl (3S)-4-(4-carbamoylpiperidin-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 54412874) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is methyl (3S)-4-(4-carbamoylpiperidin-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (3S)-4-(4-carbamoylpiperidin-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID54412874
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Namemethyl (3S)-4-(4-carbamoylpiperidin-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C19H25N3O6/c1-27-16(23)11-15(18(25)22-9-7-14(8-10-22)17(20)24)21-19(26)28-12-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H2,20,24)(H,21,26)/t15-/m0/s1
InChIKeyVVJAYRSNTATPDS-HNNXBMFYSA-N
XLogP0.57
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 156690866
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-piperidin-1-ylbutanoic acid
CID 70003305
methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 11076827
tert-butyl N-[(2S)-1-(4-carbamoylpiperidin-1-yl)-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 18396335
benzyl N-[1-oxo-3-phenyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-2-yl]carbamate
CID 67385153
methyl 5-(methylamino)-4,5-dioxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 122580688
methyl (3R)-4-[[(2R)-1-[[(2S)-1-hydrazinyl-4-methoxy-1,4-dioxobutan-2-yl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-3-[[(2R)-4-methoxy-2-[[(2R)-4-methoxy-2-[[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoate
CID 124918997
2-[1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]piperidin-4-yl]oxyacetic acid
CID 67715659
benzyl N-[1-(4-carbonochloridoylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 20716036
(3S)-4-oxo-3-(phenylmethoxycarbonylamino)-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butanoic acid
CID 67849456
benzyl N-[(2R)-3-amino-1-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 59324457
methyl (2S)-3-[[1-[3-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylpropanoyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoate
CID 70892271

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-(4-carbamoylpiperidin-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (3S)-4-(4-carbamoylpiperidin-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate (CID 54412874) is methyl (3S)-4-(4-carbamoylpiperidin-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (3S)-4-(4-carbamoylpiperidin-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (3S)-4-(4-carbamoylpiperidin-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate is COC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC(C(N)=O)CC1.
What is the InChIKey of methyl (3S)-4-(4-carbamoylpiperidin-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is VVJAYRSNTATPDS-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-27-16(23)11-15(18(25)22-9-7-14(8-10-22)17(20)24)21-19(26)28-12-13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3,(H2,20,24)(H,21,26)/t15-/m0/s1.
What are the key properties of methyl (3S)-4-(4-carbamoylpiperidin-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate?
methyl (3S)-4-(4-carbamoylpiperidin-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 391.42 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-(4-carbamoylpiperidin-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 54412874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).