tert-butyl N-[(2S)-1-(4-chlorophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate

C17H25ClN2O4 — CID 126652374

IUPACtert-butyl N-[(2S)-1-(4-chlorophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate
SMILESCON(C)C(=O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25ClN2O4/c1-17(2,3)24-16(22)19-14(11-15(21)20(4)23-5)10-12-6-8-13(18)9-7-12/h6-9,14H,10-11H2,1-5H3,(H,19,22)/t14-/m0/s1
InChIKeyNLKVPPFGSQVYFX-AWEZNQCLSA-N
MW356.85 g/mol
LogP3.19
Rot. Bonds6

About tert-butyl N-[(2S)-1-(4-chlorophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-(4-chlorophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate (PubChem CID 126652374) has the molecular formula C17H25ClN2O4 and a molecular weight of 356.85 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(4-chlorophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(4-chlorophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate
PubChem CID126652374
Molecular FormulaC17H25ClN2O4
Molecular Weight356.85 g/mol
Exact Mass356.15
IUPAC Nametert-butyl N-[(2S)-1-(4-chlorophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate
SMILESCON(C)C(=O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25ClN2O4/c1-17(2,3)24-16(22)19-14(11-15(21)20(4)23-5)10-12-6-8-13(18)9-7-12/h6-9,14H,10-11H2,1-5H3,(H,19,22)/t14-/m0/s1
InChIKeyNLKVPPFGSQVYFX-AWEZNQCLSA-N
XLogP3.19
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-1-(4-bromophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate
CID 118261852
methyl 2-[[3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]acetate
CID 126652513
4-(4-chlorophenyl)-N-methoxy-N,3-dimethylbutanamide
CID 158982975
methyl (3R)-4-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 100991768
(2S,3R)-4-(4-chlorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 172569374
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
(3S)-4-(4-iodophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 2761655
ethyl (3R)-4-[4-(5-chloro-2-fluorophenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 59607556
(3R)-N-methoxy-4-(4-methoxyphenyl)-N-methyl-3-[(2,2,2-trifluoroacetyl)amino]butanamide
CID 25139382
ethyl 3-[(2S)-3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,2,4-oxadiazole-5-carboxylate
CID 135255162
tert-butyl N-[(3R)-1-[methoxy(methyl)amino]-4-methyl-1-oxopentan-3-yl]carbamate
CID 24824434

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(4-chlorophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(4-chlorophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate (CID 126652374) is tert-butyl N-[(2S)-1-(4-chlorophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(4-chlorophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(4-chlorophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate is CON(C)C(=O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(4-chlorophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate?
The InChIKey is NLKVPPFGSQVYFX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H25ClN2O4/c1-17(2,3)24-16(22)19-14(11-15(21)20(4)23-5)10-12-6-8-13(18)9-7-12/h6-9,14H,10-11H2,1-5H3,(H,19,22)/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(4-chlorophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(4-chlorophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate has a molecular weight of 356.85 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(4-chlorophenyl)-4-[methoxy(methyl)amino]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 126652374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).