propan-2-yl 2-[(3S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-3-yl]acetate

C17H30N2O5 — CID 99784554

IUPACpropan-2-yl 2-[(3S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-3-yl]acetate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@@H](CC(=O)OC(C)C)C1)C(C)C
InChIInChI=1S/C17H30N2O5/c1-11(2)15(18-17(22)23-5)16(21)19-8-6-7-13(10-19)9-14(20)24-12(3)4/h11-13,15H,6-10H2,1-5H3,(H,18,22)/t13-,15+/m0/s1
InChIKeyKRJWGOAHLDVZGI-DZGCQCFKSA-N
MW342.44 g/mol
LogP1.95
Rot. Bonds6

About propan-2-yl 2-[(3S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-3-yl]acetate

propan-2-yl 2-[(3S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-3-yl]acetate (PubChem CID 99784554) has the molecular formula C17H30N2O5 and a molecular weight of 342.44 g/mol. Its IUPAC name is propan-2-yl 2-[(3S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-3-yl]acetate
PubChem CID99784554
Molecular FormulaC17H30N2O5
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC Namepropan-2-yl 2-[(3S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-3-yl]acetate
SMILESCOC(=O)N[C@@H](C(=O)N1CCC[C@@H](CC(=O)OC(C)C)C1)C(C)C
InChIInChI=1S/C17H30N2O5/c1-11(2)15(18-17(22)23-5)16(21)19-8-6-7-13(10-19)9-14(20)24-12(3)4/h11-13,15H,6-10H2,1-5H3,(H,18,22)/t13-,15+/m0/s1
InChIKeyKRJWGOAHLDVZGI-DZGCQCFKSA-N
XLogP1.95
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamate
CID 58449518
propan-2-yl N-[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-3-yl]carbamate
CID 58185250
methyl N-[(2S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118549134
N-[1-[3-(hydroxymethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-methylbutanamide
CID 110900075
methyl N-[(2S)-3-methyl-1-[(3R)-3-(methylcarbamoyl)pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 90136532
propan-2-yl 2-[1-(1-cyanocyclohexanecarbonyl)piperidin-3-yl]acetate
CID 122143023
propan-2-yl 2-[(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]acetate
CID 129398630
tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 142133698
3-methyl-2-(methylamino)-1-(3-methylpiperidin-1-yl)butan-1-one
CID 59011431
tert-butyl N-[(2S)-1-(3-hydroxyazetidin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 67774386
propan-2-yl 2-[(3S)-1-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-3-yl]acetate
CID 124617317
methyl N-[(2S)-1-[(2S)-2-tert-butylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;sulfane
CID 159229738

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[(3S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-3-yl]acetate (CID 99784554) is propan-2-yl 2-[(3S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(3S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(3S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-3-yl]acetate is COC(=O)N[C@@H](C(=O)N1CCC[C@@H](CC(=O)OC(C)C)C1)C(C)C.
What is the InChIKey of propan-2-yl 2-[(3S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-3-yl]acetate?
The InChIKey is KRJWGOAHLDVZGI-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H30N2O5/c1-11(2)15(18-17(22)23-5)16(21)19-8-6-7-13(10-19)9-14(20)24-12(3)4/h11-13,15H,6-10H2,1-5H3,(H,18,22)/t13-,15+/m0/s1.
What are the key properties of propan-2-yl 2-[(3S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-3-yl]acetate?
propan-2-yl 2-[(3S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-3-yl]acetate has a molecular weight of 342.44 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]piperidin-3-yl]acetate is sourced from PubChem (CID 99784554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).