N-[[(2S)-butan-2-yl]carbamoyl]-2-(2-nitrophenoxy)acetamide

C13H17N3O5 — CID 7819293

IUPACN-[[(2S)-butan-2-yl]carbamoyl]-2-(2-nitrophenoxy)acetamide
SMILESCC[C@H](C)NC(=O)NC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c1-3-9(2)14-13(18)15-12(17)8-21-11-7-5-4-6-10(11)16(19)20/h4-7,9H,3,8H2,1-2H3,(H2,14,15,17,18)/t9-/m0/s1
InChIKeyXCKXLMBDHVDSDQ-VIFPVBQESA-N
MW295.29 g/mol
LogP1.60
Rot. Bonds6

About N-[[(2S)-butan-2-yl]carbamoyl]-2-(2-nitrophenoxy)acetamide

N-[[(2S)-butan-2-yl]carbamoyl]-2-(2-nitrophenoxy)acetamide (PubChem CID 7819293) has the molecular formula C13H17N3O5 and a molecular weight of 295.29 g/mol. Its IUPAC name is N-[[(2S)-butan-2-yl]carbamoyl]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[[(2S)-butan-2-yl]carbamoyl]-2-(2-nitrophenoxy)acetamide
PubChem CID7819293
Molecular FormulaC13H17N3O5
Molecular Weight295.29 g/mol
Exact Mass295.12
IUPAC NameN-[[(2S)-butan-2-yl]carbamoyl]-2-(2-nitrophenoxy)acetamide
SMILESCC[C@H](C)NC(=O)NC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O5/c1-3-9(2)14-13(18)15-12(17)8-21-11-7-5-4-6-10(11)16(19)20/h4-7,9H,3,8H2,1-2H3,(H2,14,15,17,18)/t9-/m0/s1
InChIKeyXCKXLMBDHVDSDQ-VIFPVBQESA-N
XLogP1.60
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 7789096
N-(4-hydroxybutan-2-yl)-2-(2-nitrophenoxy)acetamide
CID 115283580
N-[(2S)-1-methoxypropan-2-yl]-2-(2-nitrophenoxy)acetamide
CID 7858942
N-[[(2R)-butan-2-yl]carbamoyl]-2-(2,3-dichlorophenoxy)acetamide
CID 8604340
methyl 2-[[2-(2-nitrophenoxy)acetyl]amino]propanoate
CID 60637868
N-ethyl-2-(2-nitrophenoxy)acetamide
CID 2500383
N-[(2R)-2-(ethylamino)propyl]-2-(2-nitrophenoxy)acetamide;hydrochloride
CID 120653870
N-(3-ethoxypropylcarbamoyl)-2-(2-nitrophenoxy)acetamide
CID 4823165
N-(2-chloroethylcarbamoyl)-2-(2-nitrophenoxy)acetamide
CID 141350081
N-butan-2-yl-2-(4-methoxy-2-nitrophenoxy)acetamide
CID 78487834
N-[4-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]propanamide
CID 17204887
N-[(1R)-1-(2-methoxyphenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 7719046

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-butan-2-yl]carbamoyl]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[[(2S)-butan-2-yl]carbamoyl]-2-(2-nitrophenoxy)acetamide (CID 7819293) is N-[[(2S)-butan-2-yl]carbamoyl]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[[(2S)-butan-2-yl]carbamoyl]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[[(2S)-butan-2-yl]carbamoyl]-2-(2-nitrophenoxy)acetamide is CC[C@H](C)NC(=O)NC(=O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[[(2S)-butan-2-yl]carbamoyl]-2-(2-nitrophenoxy)acetamide?
The InChIKey is XCKXLMBDHVDSDQ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17N3O5/c1-3-9(2)14-13(18)15-12(17)8-21-11-7-5-4-6-10(11)16(19)20/h4-7,9H,3,8H2,1-2H3,(H2,14,15,17,18)/t9-/m0/s1.
What are the key properties of N-[[(2S)-butan-2-yl]carbamoyl]-2-(2-nitrophenoxy)acetamide?
N-[[(2S)-butan-2-yl]carbamoyl]-2-(2-nitrophenoxy)acetamide has a molecular weight of 295.29 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-butan-2-yl]carbamoyl]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 7819293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).