2-chloro-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-5-nitrobenzamide

C14H18ClN3O4 — CID 95623046

IUPAC2-chloro-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-5-nitrobenzamide
SMILESCOCCN1CC[C@H](NC(=O)c2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C14H18ClN3O4/c1-22-7-6-17-5-4-10(9-17)16-14(19)12-8-11(18(20)21)2-3-13(12)15/h2-3,8,10H,4-7,9H2,1H3,(H,16,19)/t10-/m0/s1
InChIKeyRSVDJFXBUNDGSS-JTQLQIEISA-N
MW327.77 g/mol
LogP1.70
Rot. Bonds6

About 2-chloro-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-5-nitrobenzamide

2-chloro-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-5-nitrobenzamide (PubChem CID 95623046) has the molecular formula C14H18ClN3O4 and a molecular weight of 327.77 g/mol. Its IUPAC name is 2-chloro-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-5-nitrobenzamide
PubChem CID95623046
Molecular FormulaC14H18ClN3O4
Molecular Weight327.77 g/mol
Exact Mass327.10
IUPAC Name2-chloro-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-5-nitrobenzamide
SMILESCOCCN1CC[C@H](NC(=O)c2cc([N+](=O)[O-])ccc2Cl)C1
InChIInChI=1S/C14H18ClN3O4/c1-22-7-6-17-5-4-10(9-17)16-14(19)12-8-11(18(20)21)2-3-13(12)15/h2-3,8,10H,4-7,9H2,1H3,(H,16,19)/t10-/m0/s1
InChIKeyRSVDJFXBUNDGSS-JTQLQIEISA-N
XLogP1.70
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 51.70
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-5-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-5-nitrobenzamide (CID 95623046) is 2-chloro-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-5-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-5-nitrobenzamide is COCCN1CC[C@H](NC(=O)c2cc([N+](=O)[O-])ccc2Cl)C1.
What is the InChIKey of 2-chloro-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-5-nitrobenzamide?
The InChIKey is RSVDJFXBUNDGSS-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18ClN3O4/c1-22-7-6-17-5-4-10(9-17)16-14(19)12-8-11(18(20)21)2-3-13(12)15/h2-3,8,10H,4-7,9H2,1H3,(H,16,19)/t10-/m0/s1.
What are the key properties of 2-chloro-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-5-nitrobenzamide?
2-chloro-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-5-nitrobenzamide has a molecular weight of 327.77 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-5-nitrobenzamide is sourced from PubChem (CID 95623046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).