1-[2-[1-(hydroxymethyl)cyclopropyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate

C17H20N2O7 — CID 70552714

IUPAC1-[2-[1-(hydroxymethyl)cyclopropyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate
SMILESCC(OC(=O)OCc1ccc([N+](=O)[O-])cc1)C1C(=O)NC1C1(CO)CC1
InChIInChI=1S/C17H20N2O7/c1-10(13-14(18-15(13)21)17(9-20)6-7-17)26-16(22)25-8-11-2-4-12(5-3-11)19(23)24/h2-5,10,13-14,20H,6-9H2,1H3,(H,18,21)
InChIKeyPWDFQSDYKBEPIY-UHFFFAOYSA-N
MW364.35 g/mol
LogP1.52
Rot. Bonds7

About 1-[2-[1-(hydroxymethyl)cyclopropyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate

1-[2-[1-(hydroxymethyl)cyclopropyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate (PubChem CID 70552714) has the molecular formula C17H20N2O7 and a molecular weight of 364.35 g/mol. Its IUPAC name is 1-[2-[1-(hydroxymethyl)cyclopropyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate.

Molecular Properties

Compound Name1-[2-[1-(hydroxymethyl)cyclopropyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate
PubChem CID70552714
Molecular FormulaC17H20N2O7
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Name1-[2-[1-(hydroxymethyl)cyclopropyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate
SMILESCC(OC(=O)OCc1ccc([N+](=O)[O-])cc1)C1C(=O)NC1C1(CO)CC1
InChIInChI=1S/C17H20N2O7/c1-10(13-14(18-15(13)21)17(9-20)6-7-17)26-16(22)25-8-11-2-4-12(5-3-11)19(23)24/h2-5,10,13-14,20H,6-9H2,1H3,(H,18,21)
InChIKeyPWDFQSDYKBEPIY-UHFFFAOYSA-N
XLogP1.52
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1S)-1-[(2R,3S)-2-(2-hydroxyethyl)-4-oxoazetidin-3-yl]ethyl] (4-nitrophenyl)methyl carbonate
CID 56606203
S-[(2S,3S)-3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-2-yl] 3-hydroxy-2-oxobutanethioate
CID 56978604
(4-nitrophenyl)methyl [(1R)-1-[(3S,4S)-2-oxo-4-(3-pyridin-2-yl-3-sulfanylidenepropyl)azetidin-3-yl]ethyl] carbonate
CID 22870943
(5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-3-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 154413793
benzyl [(1R)-1-[(2S,3S)-2-(1-hydroxypropan-2-yl)-4-oxoazetidin-3-yl]ethyl] carbonate
CID 70460094
benzyl (6R,7S)-3-methyl-7-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70506763
(4-nitrophenyl)methyl 2-[3-[1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-2-oxo-4-sulfanylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88643873
(5R,6S)-3-(hydroxymethyl)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-5-[(4-nitrophenyl)methyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 88601240
(4-nitrobenzoyl) (5R,6S)-6-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 151037664
(4-nitrophenyl)methyl 4,4-dimethyl-2-[(2R,3S)-2-methylsulfanyl-3-[(1S)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-oxopentanoate
CID 11410979
methyl 2-[(3S)-2-chloro-3-[(1R)-1-[(4-nitrophenyl)methoxycarbonyloxy]ethyl]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 154478302
(4-nitrophenyl)methyl 3-(1-hydroxyethyl)-1-methyl-4-oxobicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 142660005

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(hydroxymethyl)cyclopropyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate?
The IUPAC name of 1-[2-[1-(hydroxymethyl)cyclopropyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate (CID 70552714) is 1-[2-[1-(hydroxymethyl)cyclopropyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate.
What is the SMILES notation for 1-[2-[1-(hydroxymethyl)cyclopropyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate?
The canonical SMILES for 1-[2-[1-(hydroxymethyl)cyclopropyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate is CC(OC(=O)OCc1ccc([N+](=O)[O-])cc1)C1C(=O)NC1C1(CO)CC1.
What is the InChIKey of 1-[2-[1-(hydroxymethyl)cyclopropyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate?
The InChIKey is PWDFQSDYKBEPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O7/c1-10(13-14(18-15(13)21)17(9-20)6-7-17)26-16(22)25-8-11-2-4-12(5-3-11)19(23)24/h2-5,10,13-14,20H,6-9H2,1H3,(H,18,21).
What are the key properties of 1-[2-[1-(hydroxymethyl)cyclopropyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate?
1-[2-[1-(hydroxymethyl)cyclopropyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate has a molecular weight of 364.35 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(hydroxymethyl)cyclopropyl]-4-oxoazetidin-3-yl]ethyl (4-nitrophenyl)methyl carbonate is sourced from PubChem (CID 70552714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).