(3S,4S)-4-methyl-N-(4-propan-2-yloxybutyl)pyrrolidine-3-carboxamide

C13H26N2O2 — CID 114137023

IUPAC(3S,4S)-4-methyl-N-(4-propan-2-yloxybutyl)pyrrolidine-3-carboxamide
SMILESCC(C)OCCCCNC(=O)[C@@H]1CNC[C@H]1C
InChIInChI=1S/C13H26N2O2/c1-10(2)17-7-5-4-6-15-13(16)12-9-14-8-11(12)3/h10-12,14H,4-9H2,1-3H3,(H,15,16)/t11-,12-/m1/s1
InChIKeyPFSFWFBKKYHZNR-VXGBXAGGSA-N
MW242.36 g/mol
LogP1.16
Rot. Bonds7

About (3S,4S)-4-methyl-N-(4-propan-2-yloxybutyl)pyrrolidine-3-carboxamide

(3S,4S)-4-methyl-N-(4-propan-2-yloxybutyl)pyrrolidine-3-carboxamide (PubChem CID 114137023) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is (3S,4S)-4-methyl-N-(4-propan-2-yloxybutyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-methyl-N-(4-propan-2-yloxybutyl)pyrrolidine-3-carboxamide
PubChem CID114137023
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name(3S,4S)-4-methyl-N-(4-propan-2-yloxybutyl)pyrrolidine-3-carboxamide
SMILESCC(C)OCCCCNC(=O)[C@@H]1CNC[C@H]1C
InChIInChI=1S/C13H26N2O2/c1-10(2)17-7-5-4-6-15-13(16)12-9-14-8-11(12)3/h10-12,14H,4-9H2,1-3H3,(H,15,16)/t11-,12-/m1/s1
InChIKeyPFSFWFBKKYHZNR-VXGBXAGGSA-N
XLogP1.16
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-hydroxypropyl)-4-methylpyrrolidine-3-carboxamide
CID 63715754
2-methyl-N-(4-propan-2-yloxybutyl)piperidine-3-carboxamide
CID 114137522
3-methyl-N-(4-propan-2-yloxybutyl)pyrrolidine-2-carboxamide
CID 106011258
N-(4-amino-4-oxobutyl)-4-methylpyrrolidine-3-carboxamide
CID 63714298
trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylic acid
CID 7316355
(3S,4S)-N-(3-hydroxy-4-methoxybutyl)-4-methylpyrrolidine-3-carboxamide
CID 106247472
4-amino-N-(4-propan-2-yloxybutyl)cyclohexane-1-carboxamide
CID 114137006
trans-(1S,2S)-2-(3-propan-2-yloxypropylcarbamoyl)cyclohexane-1-carboxylate
CID 7316354
4-ethyl-2-(3-propan-2-yloxypropylcarbamoyl)cyclopentane-1-carboxylic acid
CID 114511517
4-methyl-N-(2-methylsulfanylethyl)pyrrolidine-3-carboxamide
CID 63959724
N-[4-(cyclopropylamino)-4-oxobutyl]-4-methylpyrrolidine-3-carboxamide
CID 79401380
4-methyl-1-(4-propan-2-yloxybutylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 106004542

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-N-(4-propan-2-yloxybutyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-methyl-N-(4-propan-2-yloxybutyl)pyrrolidine-3-carboxamide (CID 114137023) is (3S,4S)-4-methyl-N-(4-propan-2-yloxybutyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-methyl-N-(4-propan-2-yloxybutyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-methyl-N-(4-propan-2-yloxybutyl)pyrrolidine-3-carboxamide is CC(C)OCCCCNC(=O)[C@@H]1CNC[C@H]1C.
What is the InChIKey of (3S,4S)-4-methyl-N-(4-propan-2-yloxybutyl)pyrrolidine-3-carboxamide?
The InChIKey is PFSFWFBKKYHZNR-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-10(2)17-7-5-4-6-15-13(16)12-9-14-8-11(12)3/h10-12,14H,4-9H2,1-3H3,(H,15,16)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-N-(4-propan-2-yloxybutyl)pyrrolidine-3-carboxamide?
(3S,4S)-4-methyl-N-(4-propan-2-yloxybutyl)pyrrolidine-3-carboxamide has a molecular weight of 242.36 g/mol, XLogP of 1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-N-(4-propan-2-yloxybutyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 114137023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).