3-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-methyl-1-(4-nitrophenyl)urea

C15H22N4O4 — CID 97061504

IUPAC3-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-methyl-1-(4-nitrophenyl)urea
SMILESCOCCN1CC[C@H](NC(=O)N(C)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H22N4O4/c1-17(13-3-5-14(6-4-13)19(21)22)15(20)16-12-7-8-18(11-12)9-10-23-2/h3-6,12H,7-11H2,1-2H3,(H,16,20)/t12-/m0/s1
InChIKeyPECXWRJBLLSZGI-LBPRGKRZSA-N
MW322.36 g/mol
LogP1.46
Rot. Bonds6

About 3-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-methyl-1-(4-nitrophenyl)urea

3-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-methyl-1-(4-nitrophenyl)urea (PubChem CID 97061504) has the molecular formula C15H22N4O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-methyl-1-(4-nitrophenyl)urea.

Molecular Properties

Compound Name3-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-methyl-1-(4-nitrophenyl)urea
PubChem CID97061504
Molecular FormulaC15H22N4O4
Molecular Weight322.36 g/mol
Exact Mass322.16
IUPAC Name3-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-methyl-1-(4-nitrophenyl)urea
SMILESCOCCN1CC[C@H](NC(=O)N(C)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H22N4O4/c1-17(13-3-5-14(6-4-13)19(21)22)15(20)16-12-7-8-18(11-12)9-10-23-2/h3-6,12H,7-11H2,1-2H3,(H,16,20)/t12-/m0/s1
InChIKeyPECXWRJBLLSZGI-LBPRGKRZSA-N
XLogP1.46
TPSA87.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.46
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

1-(2-methoxyethyl)-N-(4-nitrophenyl)pyrrolidin-3-amine
CID 118060499
2-chloro-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-5-nitrobenzamide
CID 95623046
N-[[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-nitrobenzamide
CID 95293738
N-(3-methoxypropyl)-1-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 55988605
3-(dimethylsulfamoyl)-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]thiophene-2-carboxamide
CID 164640969
4-methyl-N-[1-[2-(N-methyl-4-nitroanilino)-2-oxoethyl]piperidin-4-yl]-1,3-thiazole-5-carboxamide
CID 49448796
1-(4-aminophenyl)-1-methyl-3-(1-methylpiperidin-4-yl)urea
CID 69068951
tert-butyl N-[(3R)-1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 53256253
2-hydroxy-N-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-5-methylbenzamide
CID 95616399
1-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 97060514
2-[[methyl-(4-nitrophenyl)carbamoyl]amino]acetic acid
CID 43445668
N-methyl-1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine
CID 119923248

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-methyl-1-(4-nitrophenyl)urea?
The IUPAC name of 3-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-methyl-1-(4-nitrophenyl)urea (CID 97061504) is 3-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-methyl-1-(4-nitrophenyl)urea.
What is the SMILES notation for 3-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-methyl-1-(4-nitrophenyl)urea?
The canonical SMILES for 3-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-methyl-1-(4-nitrophenyl)urea is COCCN1CC[C@H](NC(=O)N(C)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 3-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-methyl-1-(4-nitrophenyl)urea?
The InChIKey is PECXWRJBLLSZGI-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-17(13-3-5-14(6-4-13)19(21)22)15(20)16-12-7-8-18(11-12)9-10-23-2/h3-6,12H,7-11H2,1-2H3,(H,16,20)/t12-/m0/s1.
What are the key properties of 3-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-methyl-1-(4-nitrophenyl)urea?
3-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-methyl-1-(4-nitrophenyl)urea has a molecular weight of 322.36 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-(2-methoxyethyl)pyrrolidin-3-yl]-1-methyl-1-(4-nitrophenyl)urea is sourced from PubChem (CID 97061504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).