4-[4-[(2S)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylic acid

C20H29ClN2O5 — CID 91209214

IUPAC4-[4-[(2S)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](CCl)Cc1ccc(OC2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C20H29ClN2O5/c1-20(2,3)28-18(24)22-15(13-21)12-14-4-6-16(7-5-14)27-17-8-10-23(11-9-17)19(25)26/h4-7,15,17H,8-13H2,1-3H3,(H,22,24)(H,25,26)/t15-/m0/s1
InChIKeyBIQIWDIUZCDGIG-HNNXBMFYSA-N
MW412.91 g/mol
LogP3.88
Rot. Bonds6

About 4-[4-[(2S)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylic acid

4-[4-[(2S)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylic acid (PubChem CID 91209214) has the molecular formula C20H29ClN2O5 and a molecular weight of 412.91 g/mol. Its IUPAC name is 4-[4-[(2S)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(2S)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylic acid
PubChem CID91209214
Molecular FormulaC20H29ClN2O5
Molecular Weight412.91 g/mol
Exact Mass412.18
IUPAC Name4-[4-[(2S)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H](CCl)Cc1ccc(OC2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C20H29ClN2O5/c1-20(2,3)28-18(24)22-15(13-21)12-14-4-6-16(7-5-14)27-17-8-10-23(11-9-17)19(25)26/h4-7,15,17H,8-13H2,1-3H3,(H,22,24)(H,25,26)/t15-/m0/s1
InChIKeyBIQIWDIUZCDGIG-HNNXBMFYSA-N
XLogP3.88
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.91
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[4-(1-methylpiperidin-4-yl)oxycyclohexyl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 71225022
benzyl 4-[4-[(2S)-3-(5-cyano-2-iodophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylate
CID 68834151
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl N-[(2S)-1-oxo-1-(4-pyridin-4-yloxypiperidin-1-yl)propan-2-yl]carbamate
CID 124727874
[(2-methylpropan-2-yl)oxycarbonylamino] 3-(4-cyclopropyloxyphenyl)-2-methylpropanoate
CID 54490151
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]piperidine-1-carboxylate
CID 23366945
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(3-phenylmethoxycyclobutyl)oxyphenyl]propanoic acid
CID 123357266
benzyl N-[(2R)-1-[4-(4-fluorophenoxy)piperidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]carbamate
CID 68577444
tert-butyl N-[(2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]selanyl-3-phenylpropan-2-yl]carbamate
CID 102155876
tert-butyl N-[(1S)-2-[4-(3,4-difluorophenoxy)piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 86760587
tert-butyl N-[(2S)-4-[3-(4-chlorophenoxy)azetidin-1-yl]-1-hydroxybutan-2-yl]carbamate
CID 69410725

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[(2S)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylic acid (CID 91209214) is 4-[4-[(2S)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[(2S)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[(2S)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylic acid is CC(C)(C)OC(=O)N[C@H](CCl)Cc1ccc(OC2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[4-[(2S)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylic acid?
The InChIKey is BIQIWDIUZCDGIG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H29ClN2O5/c1-20(2,3)28-18(24)22-15(13-21)12-14-4-6-16(7-5-14)27-17-8-10-23(11-9-17)19(25)26/h4-7,15,17H,8-13H2,1-3H3,(H,22,24)(H,25,26)/t15-/m0/s1.
What are the key properties of 4-[4-[(2S)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylic acid?
4-[4-[(2S)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylic acid has a molecular weight of 412.91 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 91209214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).