[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid

C28H28N2O5 — CID 90203252

IUPAC[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid
SMILESO=Cc1ccc(C(=O)N2CCC(COc3cccc([C@@H](NC(=O)O)c4ccccc4)c3)CC2)cc1
InChIInChI=1S/C28H28N2O5/c31-18-20-9-11-23(12-10-20)27(32)30-15-13-21(14-16-30)19-35-25-8-4-7-24(17-25)26(29-28(33)34)22-5-2-1-3-6-22/h1-12,17-18,21,26,29H,13-16,19H2,(H,33,34)/t26-/m0/s1
InChIKeyAMUODYMTLSWYAC-SANMLTNESA-N
MW472.54 g/mol
LogP4.79
Rot. Bonds8

About [(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid

[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid (PubChem CID 90203252) has the molecular formula C28H28N2O5 and a molecular weight of 472.54 g/mol. Its IUPAC name is [(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid.

Molecular Properties

Compound Name[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid
PubChem CID90203252
Molecular FormulaC28H28N2O5
Molecular Weight472.54 g/mol
Exact Mass472.20
IUPAC Name[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid
SMILESO=Cc1ccc(C(=O)N2CCC(COc3cccc([C@@H](NC(=O)O)c4ccccc4)c3)CC2)cc1
InChIInChI=1S/C28H28N2O5/c31-18-20-9-11-23(12-10-20)27(32)30-15-13-21(14-16-30)19-35-25-8-4-7-24(17-25)26(29-28(33)34)22-5-2-1-3-6-22/h1-12,17-18,21,26,29H,13-16,19H2,(H,33,34)/t26-/m0/s1
InChIKeyAMUODYMTLSWYAC-SANMLTNESA-N
XLogP4.79
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate
CID 90203159
1-azabicyclo[2.2.2]octan-3-yl N-[(S)-[3-[[1-[4-(1,3-dioxolan-2-ylmethyl)benzoyl]piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamate
CID 163588066
[4-(phenoxymethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 110638786
[4-[[1-(2-chlorobenzoyl)piperidin-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 53150391
4-[[4-[[3-[(1-azabicyclo[2.2.2]octan-3-yloxycarbonylamino)-phenylmethyl]phenoxy]methyl]piperidin-1-yl]methyl]benzoic acid
CID 71257034
[3-(cyclopentylmethoxy)phenyl]-piperidin-1-ylmethanone
CID 126671401
1-[4-[[4-(morpholine-4-carbonyl)phenoxy]methyl]piperidin-1-yl]-2-phenoxyethanone
CID 53150450
[4-[[1-(3-chlorobenzoyl)piperidin-4-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 53150363
4-[[1-(4-methylbenzoyl)piperidin-4-yl]methoxy]-N-propan-2-ylbenzamide
CID 53150590
[4-(cyclopropylmethoxy)phenyl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645875
3-[(1-benzoylpyrrolidin-3-yl)methoxy]-4-methoxybenzaldehyde
CID 122142329
2-hydroxy-1-[4-(phenoxymethyl)piperidin-1-yl]ethanone
CID 100667514

Frequently Asked Questions

What is the IUPAC name of [(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid?
The IUPAC name of [(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid (CID 90203252) is [(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid.
What is the SMILES notation for [(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid?
The canonical SMILES for [(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid is O=Cc1ccc(C(=O)N2CCC(COc3cccc([C@@H](NC(=O)O)c4ccccc4)c3)CC2)cc1.
What is the InChIKey of [(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid?
The InChIKey is AMUODYMTLSWYAC-SANMLTNESA-N. The full InChI is InChI=1S/C28H28N2O5/c31-18-20-9-11-23(12-10-20)27(32)30-15-13-21(14-16-30)19-35-25-8-4-7-24(17-25)26(29-28(33)34)22-5-2-1-3-6-22/h1-12,17-18,21,26,29H,13-16,19H2,(H,33,34)/t26-/m0/s1.
What are the key properties of [(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid?
[(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid has a molecular weight of 472.54 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-[3-[[1-(4-formylbenzoyl)piperidin-4-yl]methoxy]phenyl]-phenylmethyl]carbamic acid is sourced from PubChem (CID 90203252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).