4-hydroxy-4-[(3S)-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]piperidine-1-carboxylic acid

C23H26N2O6 — CID 137480839

IUPAC4-hydroxy-4-[(3S)-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]piperidine-1-carboxylic acid
SMILESO=C(N[C@@H]1COc2cc(C3(O)CCN(C(=O)O)CC3)ccc2C1)OCc1ccccc1
InChIInChI=1S/C23H26N2O6/c26-21(31-14-16-4-2-1-3-5-16)24-19-12-17-6-7-18(13-20(17)30-15-19)23(29)8-10-25(11-9-23)22(27)28/h1-7,13,19,29H,8-12,14-15H2,(H,24,26)(H,27,28)/t19-/m0/s1
InChIKeyHAUKVCBDYZBOAH-IBGZPJMESA-N
MW426.47 g/mol
LogP2.88
Rot. Bonds4

About 4-hydroxy-4-[(3S)-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]piperidine-1-carboxylic acid

4-hydroxy-4-[(3S)-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]piperidine-1-carboxylic acid (PubChem CID 137480839) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is 4-hydroxy-4-[(3S)-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[(3S)-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]piperidine-1-carboxylic acid
PubChem CID137480839
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name4-hydroxy-4-[(3S)-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]piperidine-1-carboxylic acid
SMILESO=C(N[C@@H]1COc2cc(C3(O)CCN(C(=O)O)CC3)ccc2C1)OCc1ccccc1
InChIInChI=1S/C23H26N2O6/c26-21(31-14-16-4-2-1-3-5-16)24-19-12-17-6-7-18(13-20(17)30-15-19)23(29)8-10-25(11-9-23)22(27)28/h1-7,13,19,29H,8-12,14-15H2,(H,24,26)(H,27,28)/t19-/m0/s1
InChIKeyHAUKVCBDYZBOAH-IBGZPJMESA-N
XLogP2.88
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[4-[(dimethylamino)methyl]-4-hydroxycyclohexyl]carbamate
CID 134282830
4-[3-(dibenzylamino)phenyl]-4-hydroxypiperidine-1-carboxylic acid
CID 71257969
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-(1-oxaspiro[2.5]octan-6-yl)carbamate
CID 15932630
benzyl N-(1-methylpiperidin-4-yl)carbamate;hydrochloride
CID 141061173
benzyl 4-hydroxy-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 54223724
benzyl N-[3-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]carbamate
CID 107850007
benzyl N-(1,4-dioxepan-6-yl)carbamate
CID 131219269
benzyl N-cyclopent-3-en-1-ylcarbamate
CID 10751243
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
benzyl N-(1-acetylazetidin-3-yl)carbamate
CID 118370546

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[(3S)-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[(3S)-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]piperidine-1-carboxylic acid (CID 137480839) is 4-hydroxy-4-[(3S)-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[(3S)-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[(3S)-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]piperidine-1-carboxylic acid is O=C(N[C@@H]1COc2cc(C3(O)CCN(C(=O)O)CC3)ccc2C1)OCc1ccccc1.
What is the InChIKey of 4-hydroxy-4-[(3S)-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]piperidine-1-carboxylic acid?
The InChIKey is HAUKVCBDYZBOAH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26N2O6/c26-21(31-14-16-4-2-1-3-5-16)24-19-12-17-6-7-18(13-20(17)30-15-19)23(29)8-10-25(11-9-23)22(27)28/h1-7,13,19,29H,8-12,14-15H2,(H,24,26)(H,27,28)/t19-/m0/s1.
What are the key properties of 4-hydroxy-4-[(3S)-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]piperidine-1-carboxylic acid?
4-hydroxy-4-[(3S)-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]piperidine-1-carboxylic acid has a molecular weight of 426.47 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[(3S)-3-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-chromen-7-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 137480839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).