methyl 2-(1-acetylazetidin-3-yl)-2-(phenylmethoxycarbonylamino)acetate

C16H20N2O5 — CID 90299544

IUPACmethyl 2-(1-acetylazetidin-3-yl)-2-(phenylmethoxycarbonylamino)acetate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)C1CN(C(C)=O)C1
InChIInChI=1S/C16H20N2O5/c1-11(19)18-8-13(9-18)14(15(20)22-2)17-16(21)23-10-12-6-4-3-5-7-12/h3-7,13-14H,8-10H2,1-2H3,(H,17,21)
InChIKeyBLGHNYFLEGYFRV-UHFFFAOYSA-N
MW320.34 g/mol
LogP0.93
Rot. Bonds5

About methyl 2-(1-acetylazetidin-3-yl)-2-(phenylmethoxycarbonylamino)acetate

methyl 2-(1-acetylazetidin-3-yl)-2-(phenylmethoxycarbonylamino)acetate (PubChem CID 90299544) has the molecular formula C16H20N2O5 and a molecular weight of 320.34 g/mol. Its IUPAC name is methyl 2-(1-acetylazetidin-3-yl)-2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(1-acetylazetidin-3-yl)-2-(phenylmethoxycarbonylamino)acetate
PubChem CID90299544
Molecular FormulaC16H20N2O5
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Namemethyl 2-(1-acetylazetidin-3-yl)-2-(phenylmethoxycarbonylamino)acetate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)C1CN(C(C)=O)C1
InChIInChI=1S/C16H20N2O5/c1-11(19)18-8-13(9-18)14(15(20)22-2)17-16(21)23-10-12-6-4-3-5-7-12/h3-7,13-14H,8-10H2,1-2H3,(H,17,21)
InChIKeyBLGHNYFLEGYFRV-UHFFFAOYSA-N
XLogP0.93
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-(1-acetylazetidin-3-yl)carbamate
CID 118370546
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
CID 59450007
methyl (2S)-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2-(phenylmethoxycarbonylamino)acetate
CID 58911777
tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 73084885
methyl (2S)-2-[(7R)-4-oxaspiro[2.5]octan-7-yl]-2-(phenylmethoxycarbonylamino)acetate;methyl (2S)-2-[(7S)-4-oxaspiro[2.5]octan-7-yl]-2-(phenylmethoxycarbonylamino)acetate
CID 162106511
methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 168869008
2-(3,5-dimethylcyclohexyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 103686698
(2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 93077885
methyl 3-oxo-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoate
CID 11013114
methyl (2R,3S)-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 56634953
benzyl N-[(1S)-2-amino-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate
CID 13388547
(2,5-dioxopyrrolidin-1-yl) (2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
CID 154815014

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-acetylazetidin-3-yl)-2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of methyl 2-(1-acetylazetidin-3-yl)-2-(phenylmethoxycarbonylamino)acetate (CID 90299544) is methyl 2-(1-acetylazetidin-3-yl)-2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for methyl 2-(1-acetylazetidin-3-yl)-2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for methyl 2-(1-acetylazetidin-3-yl)-2-(phenylmethoxycarbonylamino)acetate is COC(=O)C(NC(=O)OCc1ccccc1)C1CN(C(C)=O)C1.
What is the InChIKey of methyl 2-(1-acetylazetidin-3-yl)-2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is BLGHNYFLEGYFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-11(19)18-8-13(9-18)14(15(20)22-2)17-16(21)23-10-12-6-4-3-5-7-12/h3-7,13-14H,8-10H2,1-2H3,(H,17,21).
What are the key properties of methyl 2-(1-acetylazetidin-3-yl)-2-(phenylmethoxycarbonylamino)acetate?
methyl 2-(1-acetylazetidin-3-yl)-2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 320.34 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-acetylazetidin-3-yl)-2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 90299544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).