benzyl 3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-hydroxypiperidine-1-carboxylate

C27H27FN2O5 — CID 54214549

IUPACbenzyl 3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-hydroxypiperidine-1-carboxylate
SMILESO=C(Nc1ccc(C2(O)CCCN(C(=O)OCc3ccccc3)C2)c(F)c1)OCc1ccccc1
InChIInChI=1S/C27H27FN2O5/c28-24-16-22(29-25(31)34-17-20-8-3-1-4-9-20)12-13-23(24)27(33)14-7-15-30(19-27)26(32)35-18-21-10-5-2-6-11-21/h1-6,8-13,16,33H,7,14-15,17-19H2,(H,29,31)
InChIKeyPYFUBXVQEIEGHN-UHFFFAOYSA-N
MW478.52 g/mol
LogP5.19
Rot. Bonds6

About benzyl 3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-hydroxypiperidine-1-carboxylate

benzyl 3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-hydroxypiperidine-1-carboxylate (PubChem CID 54214549) has the molecular formula C27H27FN2O5 and a molecular weight of 478.52 g/mol. Its IUPAC name is benzyl 3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-hydroxypiperidine-1-carboxylate
PubChem CID54214549
Molecular FormulaC27H27FN2O5
Molecular Weight478.52 g/mol
Exact Mass478.19
IUPAC Namebenzyl 3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-hydroxypiperidine-1-carboxylate
SMILESO=C(Nc1ccc(C2(O)CCCN(C(=O)OCc3ccccc3)C2)c(F)c1)OCc1ccccc1
InChIInChI=1S/C27H27FN2O5/c28-24-16-22(29-25(31)34-17-20-8-3-1-4-9-20)12-13-23(24)27(33)14-7-15-30(19-27)26(32)35-18-21-10-5-2-6-11-21/h1-6,8-13,16,33H,7,14-15,17-19H2,(H,29,31)
InChIKeyPYFUBXVQEIEGHN-UHFFFAOYSA-N
XLogP5.19
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.52
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[3-fluoro-4-(3-hydroxythiolan-3-yl)phenyl]carbamate
CID 140988545
ethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate
CID 67154749
benzyl 4-hydroxy-4-phenylazepane-1-carboxylate
CID 138755008
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359
benzyl N-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]carbamate
CID 67225663
2-(3-hydroxy-1-phenylmethoxycarbonylpiperidin-3-yl)acetic acid
CID 163342503
benzyl N-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]carbamate
CID 126483784
benzyl 3-[4-fluoro-2-(methoxymethoxy)phenyl]-3-hydroxypyrrolidine-1-carboxylate
CID 155273044
benzyl (3R)-3-cyano-3-hydroxypiperidine-1-carboxylate
CID 98124909
benzyl 3-amino-3-(aminomethyl)piperidine-1-carboxylate
CID 164535142
benzyl (3R)-3-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 119081423

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-hydroxypiperidine-1-carboxylate?
The IUPAC name of benzyl 3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-hydroxypiperidine-1-carboxylate (CID 54214549) is benzyl 3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-hydroxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-hydroxypiperidine-1-carboxylate is O=C(Nc1ccc(C2(O)CCCN(C(=O)OCc3ccccc3)C2)c(F)c1)OCc1ccccc1.
What is the InChIKey of benzyl 3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-hydroxypiperidine-1-carboxylate?
The InChIKey is PYFUBXVQEIEGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O5/c28-24-16-22(29-25(31)34-17-20-8-3-1-4-9-20)12-13-23(24)27(33)14-7-15-30(19-27)26(32)35-18-21-10-5-2-6-11-21/h1-6,8-13,16,33H,7,14-15,17-19H2,(H,29,31).
What are the key properties of benzyl 3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-hydroxypiperidine-1-carboxylate?
benzyl 3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-hydroxypiperidine-1-carboxylate has a molecular weight of 478.52 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]-3-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 54214549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).