(2S,4S)-N-cyclopropyl-4-hydroxy-1-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]pyrrolidine-2-carboxamide

C16H27N3O4 — CID 143329859

IUPAC(2S,4S)-N-cyclopropyl-4-hydroxy-1-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]pyrrolidine-2-carboxamide
SMILESC=C(NCC(=O)N1C[C@@H](O)C[C@H]1C(=O)NC1CC1)OC(C)(C)C
InChIInChI=1S/C16H27N3O4/c1-10(23-16(2,3)4)17-8-14(21)19-9-12(20)7-13(19)15(22)18-11-5-6-11/h11-13,17,20H,1,5-9H2,2-4H3,(H,18,22)/t12-,13-/m0/s1
InChIKeyJVSFEKITHQTUIT-STQMWFEESA-N
MW325.41 g/mol
LogP0.10
Rot. Bonds6

About (2S,4S)-N-cyclopropyl-4-hydroxy-1-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]pyrrolidine-2-carboxamide

(2S,4S)-N-cyclopropyl-4-hydroxy-1-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 143329859) has the molecular formula C16H27N3O4 and a molecular weight of 325.41 g/mol. Its IUPAC name is (2S,4S)-N-cyclopropyl-4-hydroxy-1-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-cyclopropyl-4-hydroxy-1-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]pyrrolidine-2-carboxamide
PubChem CID143329859
Molecular FormulaC16H27N3O4
Molecular Weight325.41 g/mol
Exact Mass325.20
IUPAC Name(2S,4S)-N-cyclopropyl-4-hydroxy-1-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]pyrrolidine-2-carboxamide
SMILESC=C(NCC(=O)N1C[C@@H](O)C[C@H]1C(=O)NC1CC1)OC(C)(C)C
InChIInChI=1S/C16H27N3O4/c1-10(23-16(2,3)4)17-8-14(21)19-9-12(20)7-13(19)15(22)18-11-5-6-11/h11-13,17,20H,1,5-9H2,2-4H3,(H,18,22)/t12-,13-/m0/s1
InChIKeyJVSFEKITHQTUIT-STQMWFEESA-N
XLogP0.10
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[(2S,4S)-2-[(cyclopropylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143329876
tert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143329845
2-methylpropyl (2S,4R)-2-(cyclooctylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 126005957
methyl (2S,4S)-4-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate
CID 130286037
tert-butyl (2R,4R)-4-hydroxy-2-[(1-methoxy-2-methyl-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 166771165
methyl (2S,4R)-4-hydroxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 122580611
methyl 4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 174279301
tert-butyl (2S,4R)-2-[[(2S)-butan-2-yl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 41374897
tert-butyl N-[1-cyclohexyl-2-[[2-[2-[[3-(cyclopropylamino)-2-hydroxy-3-oxopropyl]carbamoyl]-4-methylpyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]carbamate;ethane;2-methylpropane;propane
CID 143064139
1-(3,3-dimethylbutanoyl)-4-hydroxy-N-[(methanethioylamino)methyl]pyrrolidine-2-carboxamide
CID 155177900
CID 123948130
CID 123948130
1-O-tert-butyl 2-O-methyl 4-(cyclopropylcarbamoyl)pyrrolidine-1,2-dicarboxylate
CID 141428293

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-cyclopropyl-4-hydroxy-1-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-cyclopropyl-4-hydroxy-1-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]pyrrolidine-2-carboxamide (CID 143329859) is (2S,4S)-N-cyclopropyl-4-hydroxy-1-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-cyclopropyl-4-hydroxy-1-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-cyclopropyl-4-hydroxy-1-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]pyrrolidine-2-carboxamide is C=C(NCC(=O)N1C[C@@H](O)C[C@H]1C(=O)NC1CC1)OC(C)(C)C.
What is the InChIKey of (2S,4S)-N-cyclopropyl-4-hydroxy-1-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]pyrrolidine-2-carboxamide?
The InChIKey is JVSFEKITHQTUIT-STQMWFEESA-N. The full InChI is InChI=1S/C16H27N3O4/c1-10(23-16(2,3)4)17-8-14(21)19-9-12(20)7-13(19)15(22)18-11-5-6-11/h11-13,17,20H,1,5-9H2,2-4H3,(H,18,22)/t12-,13-/m0/s1.
What are the key properties of (2S,4S)-N-cyclopropyl-4-hydroxy-1-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]pyrrolidine-2-carboxamide?
(2S,4S)-N-cyclopropyl-4-hydroxy-1-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 325.41 g/mol, XLogP of 0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-cyclopropyl-4-hydroxy-1-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143329859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).