(2S)-2-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]acetic acid

C17H22ClNO5 — CID 66845289

IUPAC(2S)-2-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCOCC1[C@@H](C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO5/c1-17(2,3)24-16(22)19-8-9-23-10-13(19)14(15(20)21)11-4-6-12(18)7-5-11/h4-7,13-14H,8-10H2,1-3H3,(H,20,21)/t13?,14-/m0/s1
InChIKeyPNDHXPVPOUCYGW-KZUDCZAMSA-N
MW355.82 g/mol
LogP3.14
Rot. Bonds3

About (2S)-2-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]acetic acid

(2S)-2-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]acetic acid (PubChem CID 66845289) has the molecular formula C17H22ClNO5 and a molecular weight of 355.82 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]acetic acid.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]acetic acid
PubChem CID66845289
Molecular FormulaC17H22ClNO5
Molecular Weight355.82 g/mol
Exact Mass355.12
IUPAC Name(2S)-2-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCOCC1[C@@H](C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO5/c1-17(2,3)24-16(22)19-8-9-23-10-13(19)14(15(20)21)11-4-6-12(18)7-5-11/h4-7,13-14H,8-10H2,1-3H3,(H,20,21)/t13?,14-/m0/s1
InChIKeyPNDHXPVPOUCYGW-KZUDCZAMSA-N
XLogP3.14
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.82
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[1-amino-2-(4-chlorophenyl)ethyl]morpholine-4-carboxylate
CID 103554529
tert-butyl 3-[(3,4-difluorophenyl)-hydroxymethyl]morpholine-4-carboxylate
CID 103554175
tert-butyl 3-[(3-fluoro-4-methylphenyl)-hydroxymethyl]morpholine-4-carboxylate
CID 107128657
(2S)-2-(4-chlorophenyl)-2-[(1S,2S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-2-yl]acetic acid
CID 169089681
tert-butyl 3-[1-amino-2-(2-chlorophenyl)ethyl]morpholine-4-carboxylate
CID 103554383
tert-butyl 3-[1-amino-2-(4-methylphenyl)ethyl]morpholine-4-carboxylate
CID 103554425
tert-butyl 3-[amino(pyridin-3-yl)methyl]morpholine-4-carboxylate
CID 103554531
tert-butyl 3-[hydroxy(pyrazin-2-yl)methyl]morpholine-4-carboxylate
CID 103554275
(2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
CID 169028130
4-[(3R)-4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]benzoic acid
CID 167734448
tert-butyl 3-[amino-(3-ethylphenyl)methyl]morpholine-4-carboxylate
CID 103554420
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]acetic acid?
The IUPAC name of (2S)-2-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]acetic acid (CID 66845289) is (2S)-2-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]acetic acid.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]acetic acid?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]acetic acid is CC(C)(C)OC(=O)N1CCOCC1[C@@H](C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]acetic acid?
The InChIKey is PNDHXPVPOUCYGW-KZUDCZAMSA-N. The full InChI is InChI=1S/C17H22ClNO5/c1-17(2,3)24-16(22)19-8-9-23-10-13(19)14(15(20)21)11-4-6-12(18)7-5-11/h4-7,13-14H,8-10H2,1-3H3,(H,20,21)/t13?,14-/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]acetic acid?
(2S)-2-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]acetic acid has a molecular weight of 355.82 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]acetic acid is sourced from PubChem (CID 66845289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).