methyl (3S)-4-[4-(aminomethyl)piperidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoate

C19H29N3O4 — CID 57224249

IUPACmethyl (3S)-4-[4-(aminomethyl)piperidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C[C@@H](CN1CCC(CN)CC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H29N3O4/c1-25-18(23)11-17(13-22-9-7-15(12-20)8-10-22)21-19(24)26-14-16-5-3-2-4-6-16/h2-6,15,17H,7-14,20H2,1H3,(H,21,24)/t17-/m0/s1
InChIKeyVDMZYXYUTVHUQM-KRWDZBQOSA-N
MW363.46 g/mol
LogP1.52
Rot. Bonds8

About methyl (3S)-4-[4-(aminomethyl)piperidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoate

methyl (3S)-4-[4-(aminomethyl)piperidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoate (PubChem CID 57224249) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is methyl (3S)-4-[4-(aminomethyl)piperidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoate.

Molecular Properties

Compound Namemethyl (3S)-4-[4-(aminomethyl)piperidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoate
PubChem CID57224249
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Namemethyl (3S)-4-[4-(aminomethyl)piperidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoate
SMILESCOC(=O)C[C@@H](CN1CCC(CN)CC1)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H29N3O4/c1-25-18(23)11-17(13-22-9-7-15(12-20)8-10-22)21-19(24)26-14-16-5-3-2-4-6-16/h2-6,15,17H,7-14,20H2,1H3,(H,21,24)/t17-/m0/s1
InChIKeyVDMZYXYUTVHUQM-KRWDZBQOSA-N
XLogP1.52
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl N-[1-(4-methylpiperidin-1-yl)-3-phenylpropan-2-yl]carbamate
CID 173218035
methyl (3R)-5-methylsulfanyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 138979493
5-oxo-5-phenylmethoxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 131859948
benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate
CID 106484236
methyl (3S)-4-(4-carbamoylpiperidin-1-yl)-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 54412874
tert-butyl 4-[3-[4-[(2S)-4-methoxy-4-oxo-2-(phenylmethoxycarbonylamino)butyl]phenoxy]propyl]piperidine-1-carboxylate
CID 10008161
methyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 71742201
methyl (3R)-3-phenyl-3-(phenylmethoxycarbonylamino)propanoate
CID 11833969
methyl 4-amino-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 11076827
benzyl 3-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylpropanoate;hydrochloride
CID 68584094
methyl 5-(methylamino)-4,5-dioxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 122580688
(3S)-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 102254929

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[4-(aminomethyl)piperidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoate?
The IUPAC name of methyl (3S)-4-[4-(aminomethyl)piperidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoate (CID 57224249) is methyl (3S)-4-[4-(aminomethyl)piperidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoate.
What is the SMILES notation for methyl (3S)-4-[4-(aminomethyl)piperidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoate?
The canonical SMILES for methyl (3S)-4-[4-(aminomethyl)piperidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoate is COC(=O)C[C@@H](CN1CCC(CN)CC1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (3S)-4-[4-(aminomethyl)piperidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoate?
The InChIKey is VDMZYXYUTVHUQM-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-25-18(23)11-17(13-22-9-7-15(12-20)8-10-22)21-19(24)26-14-16-5-3-2-4-6-16/h2-6,15,17H,7-14,20H2,1H3,(H,21,24)/t17-/m0/s1.
What are the key properties of methyl (3S)-4-[4-(aminomethyl)piperidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoate?
methyl (3S)-4-[4-(aminomethyl)piperidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoate has a molecular weight of 363.46 g/mol, XLogP of 1.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-[4-(aminomethyl)piperidin-1-yl]-3-(phenylmethoxycarbonylamino)butanoate is sourced from PubChem (CID 57224249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).