(2S,4S)-4-amino-1-(4-methoxycyclohexanecarbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide

C16H29N3O3 — CID 56714173

IUPAC(2S,4S)-4-amino-1-(4-methoxycyclohexanecarbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCOC1CCC(C(=O)N2C[C@@H](N)C[C@H]2C(=O)NC(C)C)CC1
InChIInChI=1S/C16H29N3O3/c1-10(2)18-15(20)14-8-12(17)9-19(14)16(21)11-4-6-13(22-3)7-5-11/h10-14H,4-9,17H2,1-3H3,(H,18,20)/t11?,12-,13?,14-/m0/s1
InChIKeyKUSJEQSLAOBXSP-YIOUJQMASA-N
MW311.43 g/mol
LogP0.64
Rot. Bonds4

About (2S,4S)-4-amino-1-(4-methoxycyclohexanecarbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide

(2S,4S)-4-amino-1-(4-methoxycyclohexanecarbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 56714173) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-(4-methoxycyclohexanecarbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-(4-methoxycyclohexanecarbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID56714173
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Name(2S,4S)-4-amino-1-(4-methoxycyclohexanecarbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide
SMILESCOC1CCC(C(=O)N2C[C@@H](N)C[C@H]2C(=O)NC(C)C)CC1
InChIInChI=1S/C16H29N3O3/c1-10(2)18-15(20)14-8-12(17)9-19(14)16(21)11-4-6-13(22-3)7-5-11/h10-14H,4-9,17H2,1-3H3,(H,18,20)/t11?,12-,13?,14-/m0/s1
InChIKeyKUSJEQSLAOBXSP-YIOUJQMASA-N
XLogP0.64
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-(4-methoxycyclohexanecarbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-amino-1-(4-methoxycyclohexanecarbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide (CID 56714173) is (2S,4S)-4-amino-1-(4-methoxycyclohexanecarbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-amino-1-(4-methoxycyclohexanecarbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-amino-1-(4-methoxycyclohexanecarbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide is COC1CCC(C(=O)N2C[C@@H](N)C[C@H]2C(=O)NC(C)C)CC1.
What is the InChIKey of (2S,4S)-4-amino-1-(4-methoxycyclohexanecarbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is KUSJEQSLAOBXSP-YIOUJQMASA-N. The full InChI is InChI=1S/C16H29N3O3/c1-10(2)18-15(20)14-8-12(17)9-19(14)16(21)11-4-6-13(22-3)7-5-11/h10-14H,4-9,17H2,1-3H3,(H,18,20)/t11?,12-,13?,14-/m0/s1.
What are the key properties of (2S,4S)-4-amino-1-(4-methoxycyclohexanecarbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide?
(2S,4S)-4-amino-1-(4-methoxycyclohexanecarbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 311.43 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-(4-methoxycyclohexanecarbonyl)-N-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 56714173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).