2-[chloro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid

C19H27ClN2O4 — CID 174543785

IUPAC2-[chloro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(N(Cl)C(Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C19H27ClN2O4/c1-19(2,3)26-18(25)21-11-9-15(10-12-21)22(20)16(17(23)24)13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,23,24)
InChIKeyBVFUNMAFIAGPMG-UHFFFAOYSA-N
MW382.89 g/mol
LogP3.54
Rot. Bonds5

About 2-[chloro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid

2-[chloro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid (PubChem CID 174543785) has the molecular formula C19H27ClN2O4 and a molecular weight of 382.89 g/mol. Its IUPAC name is 2-[chloro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[chloro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid
PubChem CID174543785
Molecular FormulaC19H27ClN2O4
Molecular Weight382.89 g/mol
Exact Mass382.17
IUPAC Name2-[chloro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(N(Cl)C(Cc2ccccc2)C(=O)O)CC1
InChIInChI=1S/C19H27ClN2O4/c1-19(2,3)26-18(25)21-11-9-15(10-12-21)22(20)16(17(23)24)13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,23,24)
InChIKeyBVFUNMAFIAGPMG-UHFFFAOYSA-N
XLogP3.54
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.89
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[benzoyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid
CID 11316930
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
(2S)-2-[[benzyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]carbamoyl]amino]-4-methylpentanoic acid
CID 156883840
tert-butyl 4-aminopiperidine-1-carboxylate;2-phenylethanol
CID 142239984
2-(benzylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 134231640
tert-butyl 4-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 48735739
tert-butyl 4-(2-amino-3-phenylpropanoyl)piperazine-1-carboxylate
CID 22284452
tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate
CID 21193104
tert-butyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]pyrrolidine-1-carboxylate
CID 16724784
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[chloro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid (CID 174543785) is 2-[chloro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[chloro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[chloro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid is CC(C)(C)OC(=O)N1CCC(N(Cl)C(Cc2ccccc2)C(=O)O)CC1.
What is the InChIKey of 2-[chloro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid?
The InChIKey is BVFUNMAFIAGPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O4/c1-19(2,3)26-18(25)21-11-9-15(10-12-21)22(20)16(17(23)24)13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3,(H,23,24).
What are the key properties of 2-[chloro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid?
2-[chloro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid has a molecular weight of 382.89 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 174543785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).