benzhydryl 2-chloro-2-(phenylmethoxycarbonylamino)acetate

C23H20ClNO4 — CID 102057605

IUPACbenzhydryl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
SMILESO=C(NC(Cl)C(=O)OC(c1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H20ClNO4/c24-21(25-23(27)28-16-17-10-4-1-5-11-17)22(26)29-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20-21H,16H2,(H,25,27)
InChIKeyNKARAGLEKLHZDN-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.81
Rot. Bonds7

About benzhydryl 2-chloro-2-(phenylmethoxycarbonylamino)acetate

benzhydryl 2-chloro-2-(phenylmethoxycarbonylamino)acetate (PubChem CID 102057605) has the molecular formula C23H20ClNO4 and a molecular weight of 409.87 g/mol. Its IUPAC name is benzhydryl 2-chloro-2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Namebenzhydryl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
PubChem CID102057605
Molecular FormulaC23H20ClNO4
Molecular Weight409.87 g/mol
Exact Mass409.11
IUPAC Namebenzhydryl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
SMILESO=C(NC(Cl)C(=O)OC(c1ccccc1)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H20ClNO4/c24-21(25-23(27)28-16-17-10-4-1-5-11-17)22(26)29-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20-21H,16H2,(H,25,27)
InChIKeyNKARAGLEKLHZDN-UHFFFAOYSA-N
XLogP4.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-chloro-2-(phenylmethoxycarbonylamino)acetate
CID 14991414
(2-benzhydryloxy-2-oxo-1-phenylethyl) (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 70494708
(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetic acid
CID 819214
benzyl N-[(1S)-2-amino-1-phenylethyl]carbamate
CID 44607655
benzyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 11011061
(2S)-2-iodo-2-(phenylmethoxycarbonylamino)acetic acid
CID 126547050
benzyl N-[(1S,2S)-2-amino-1,2-diphenylethyl]carbamate
CID 139989757
dibenzyl 2-(phenylmethoxycarbonylamino)propanedioate
CID 10873729
benzyl N-[(2S,3S)-1,1,1-trifluoro-3-hydroxy-3-phenylpropan-2-yl]carbamate
CID 11782745
(2R,3S)-2-hydroxy-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 15839659
(2S,3R)-2-amino-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 25136290
(2S,3S)-3-hydroxy-3-phenyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 101062090

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-chloro-2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of benzhydryl 2-chloro-2-(phenylmethoxycarbonylamino)acetate (CID 102057605) is benzhydryl 2-chloro-2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for benzhydryl 2-chloro-2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for benzhydryl 2-chloro-2-(phenylmethoxycarbonylamino)acetate is O=C(NC(Cl)C(=O)OC(c1ccccc1)c1ccccc1)OCc1ccccc1.
What is the InChIKey of benzhydryl 2-chloro-2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is NKARAGLEKLHZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO4/c24-21(25-23(27)28-16-17-10-4-1-5-11-17)22(26)29-20(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20-21H,16H2,(H,25,27).
What are the key properties of benzhydryl 2-chloro-2-(phenylmethoxycarbonylamino)acetate?
benzhydryl 2-chloro-2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 409.87 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-chloro-2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 102057605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).