tert-butyl 4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxylate

C15H27N3O4 — CID 95636021

IUPACtert-butyl 4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxylate
SMILESCC[C@H](C)NC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C15H27N3O4/c1-6-11(2)16-12(19)9-17-7-8-18(10-13(17)20)14(21)22-15(3,4)5/h11H,6-10H2,1-5H3,(H,16,19)/t11-/m0/s1
InChIKeyQQXVCQSIIWUOEL-NSHDSACASA-N
MW313.40 g/mol
LogP0.98
Rot. Bonds4

About tert-butyl 4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxylate (PubChem CID 95636021) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl 4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxylate
PubChem CID95636021
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Nametert-butyl 4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxylate
SMILESCC[C@H](C)NC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C15H27N3O4/c1-6-11(2)16-12(19)9-17-7-8-18(10-13(17)20)14(21)22-15(3,4)5/h11H,6-10H2,1-5H3,(H,16,19)/t11-/m0/s1
InChIKeyQQXVCQSIIWUOEL-NSHDSACASA-N
XLogP0.98
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-3-oxopiperazine-1-carboxylate
CID 155280482
tert-butyl 4-decyl-3-oxopiperazine-1-carboxylate
CID 70137747
tert-butyl 4-[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]-3-oxopiperazine-1-carboxylate;(2S,3S)-3-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxopiperazin-1-yl]pentanoic acid
CID 175700322
tert-butyl 3-oxo-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71304664
N-[(2R)-1-hydroxypropan-2-yl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 79027708
tert-butyl 4-[3-(4-hydroxypiperidin-1-yl)propyl]-3-oxopiperazine-1-carboxylate
CID 66999518
tert-butyl 4-[[4-(2-aminoethyl)phenyl]methyl]-3-oxopiperazine-1-carboxylate
CID 59239841
tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 23447601
(2S)-3-methyl-2-[[2-(2-oxopyrrolidin-1-yl)acetyl]amino]pentanoic acid
CID 61172549
ethane;formic acid;methane;tritert-butyl 10-[2-(4-methylsulfanylbutan-2-ylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 142939651
sodium;tert-butyl 3-oxo-4-(3-phenylpropyl)piperazine-1-carboxylate;hydride
CID 23682953
tert-butyl 4-[(5-cyano-2-pyridinyl)methyl]-3-oxopiperazine-1-carboxylate
CID 23447362

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxylate (CID 95636021) is tert-butyl 4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxylate is CC[C@H](C)NC(=O)CN1CCN(C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of tert-butyl 4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is QQXVCQSIIWUOEL-NSHDSACASA-N. The full InChI is InChI=1S/C15H27N3O4/c1-6-11(2)16-12(19)9-17-7-8-18(10-13(17)20)14(21)22-15(3,4)5/h11H,6-10H2,1-5H3,(H,16,19)/t11-/m0/s1.
What are the key properties of tert-butyl 4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxylate?
tert-butyl 4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 95636021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).