(4S)-N-(4-chloro-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

C16H17ClN2O5 — CID 7381271

IUPAC(4S)-N-(4-chloro-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
SMILESO=C1C[C@H](C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])C2(CCCCC2)O1
InChIInChI=1S/C16H17ClN2O5/c17-10-4-5-12(13(8-10)19(22)23)18-15(21)11-9-14(20)24-16(11)6-2-1-3-7-16/h4-5,8,11H,1-3,6-7,9H2,(H,18,21)/t11-/m1/s1
InChIKeyVQOPLKJZUGGREH-LLVKDONJSA-N
MW352.77 g/mol
LogP3.45
Rot. Bonds3

About (4S)-N-(4-chloro-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide

(4S)-N-(4-chloro-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide (PubChem CID 7381271) has the molecular formula C16H17ClN2O5 and a molecular weight of 352.77 g/mol. Its IUPAC name is (4S)-N-(4-chloro-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-(4-chloro-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
PubChem CID7381271
Molecular FormulaC16H17ClN2O5
Molecular Weight352.77 g/mol
Exact Mass352.08
IUPAC Name(4S)-N-(4-chloro-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
SMILESO=C1C[C@H](C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])C2(CCCCC2)O1
InChIInChI=1S/C16H17ClN2O5/c17-10-4-5-12(13(8-10)19(22)23)18-15(21)11-9-14(20)24-16(11)6-2-1-3-7-16/h4-5,8,11H,1-3,6-7,9H2,(H,18,21)/t11-/m1/s1
InChIKeyVQOPLKJZUGGREH-LLVKDONJSA-N
XLogP3.45
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 53.45
H-Bond Donors ≤ 51
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

(4S)-N-(4-methyl-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 7290800
N-(2-methyl-4-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 2921214
(4R)-N-(2-methoxy-4-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 7381302
N-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 83193364
1-(aminomethyl)-N-(4-chloro-2-nitrophenyl)cyclopentane-1-carboxamide
CID 115434825
3-[(4-chloro-2-nitrophenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837492
1-amino-N-(4-chloro-2-nitrophenyl)cyclobutane-1-carboxamide
CID 81178795
(2R)-N-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxamide
CID 104900585
4-chloro-N-(1-methylcyclopentyl)-2-nitroaniline
CID 61368894
4-amino-N-(4-chloro-2-nitrophenyl)oxolane-3-carboxamide
CID 66241218
1-tert-butyl-N-(4-chloro-2-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 18885866
(3S)-N-(4-chloro-2-nitrophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 7366806

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(4-chloro-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide?
The IUPAC name of (4S)-N-(4-chloro-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide (CID 7381271) is (4S)-N-(4-chloro-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide.
What is the SMILES notation for (4S)-N-(4-chloro-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide?
The canonical SMILES for (4S)-N-(4-chloro-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide is O=C1C[C@H](C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])C2(CCCCC2)O1.
What is the InChIKey of (4S)-N-(4-chloro-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide?
The InChIKey is VQOPLKJZUGGREH-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17ClN2O5/c17-10-4-5-12(13(8-10)19(22)23)18-15(21)11-9-14(20)24-16(11)6-2-1-3-7-16/h4-5,8,11H,1-3,6-7,9H2,(H,18,21)/t11-/m1/s1.
What are the key properties of (4S)-N-(4-chloro-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide?
(4S)-N-(4-chloro-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide has a molecular weight of 352.77 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(4-chloro-2-nitrophenyl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide is sourced from PubChem (CID 7381271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).