phenyl 4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate

C19H30N4O4 — CID 10384999

IUPACphenyl 4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)(C)NC(=O)C1CN(C(=O)Oc2ccccc2)CCN1C[C@@H](O)CN
InChIInChI=1S/C19H30N4O4/c1-19(2,3)21-17(25)16-13-23(10-9-22(16)12-14(24)11-20)18(26)27-15-7-5-4-6-8-15/h4-8,14,16,24H,9-13,20H2,1-3H3,(H,21,25)/t14-,16?/m0/s1
InChIKeyRKQPTPWZVZHPCD-LBAUFKAWSA-N
MW378.47 g/mol
LogP0.41
Rot. Bonds5

About phenyl 4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate

phenyl 4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate (PubChem CID 10384999) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is phenyl 4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
PubChem CID10384999
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Namephenyl 4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
SMILESCC(C)(C)NC(=O)C1CN(C(=O)Oc2ccccc2)CCN1C[C@@H](O)CN
InChIInChI=1S/C19H30N4O4/c1-19(2,3)21-17(25)16-13-23(10-9-22(16)12-14(24)11-20)18(26)27-15-7-5-4-6-8-15/h4-8,14,16,24H,9-13,20H2,1-3H3,(H,21,25)/t14-,16?/m0/s1
InChIKeyRKQPTPWZVZHPCD-LBAUFKAWSA-N
XLogP0.41
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (3S)-4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 18665370
tert-butyl (3S)-4-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 15546771
tert-butyl (3S)-4-[(2S)-3-azido-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 18665371
(4R)-3-(3-amino-2-hydroxypropyl)-N-tert-butyl-1,3-thiazolidine-4-carboxamide
CID 10038310
phenyl 4-(3-amino-2-methylpropyl)piperazine-1-carboxylate
CID 43252432
phenyl 3-amino-4-methylpyrrolidine-1-carboxylate
CID 103576204
phenyl 4-propanoylpiperazine-1-carboxylate
CID 46228295
phenyl 4-tert-butylpiperazine-1-carboxylate
CID 61068784
benzyl (3S)-3-(tert-butylcarbamoyl)-4-[(2S,4R)-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-4-[[4-(2-morpholin-4-ylethoxy)phenyl]methyl]-5-oxopentyl]piperazine-1-carboxylate
CID 10306048
(2S)-N-tert-butyl-1-[(2S)-2-hydroxy-4-(2-oxopropylamino)-5-phenylpentyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
CID 143073874
(2S)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-tert-butylpyrrolidine-2-carboxamide;molecular nitrogen
CID 131719114
tert-butyl (3S)-4-[[(2S,4R)-4-benzyl-5-oxooxolan-2-yl]methyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate
CID 10479997

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate?
The IUPAC name of phenyl 4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate (CID 10384999) is phenyl 4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate.
What is the SMILES notation for phenyl 4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate?
The canonical SMILES for phenyl 4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate is CC(C)(C)NC(=O)C1CN(C(=O)Oc2ccccc2)CCN1C[C@@H](O)CN.
What is the InChIKey of phenyl 4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate?
The InChIKey is RKQPTPWZVZHPCD-LBAUFKAWSA-N. The full InChI is InChI=1S/C19H30N4O4/c1-19(2,3)21-17(25)16-13-23(10-9-22(16)12-14(24)11-20)18(26)27-15-7-5-4-6-8-15/h4-8,14,16,24H,9-13,20H2,1-3H3,(H,21,25)/t14-,16?/m0/s1.
What are the key properties of phenyl 4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate?
phenyl 4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 0.41, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[(2S)-3-amino-2-hydroxypropyl]-3-(tert-butylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 10384999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).