(2R)-2-methyl-4-[(1S)-1-phenyl-2-(prop-2-enoxycarbonylamino)ethyl]piperazine-1-carboxylic acid

C18H25N3O4 — CID 68909428

IUPAC(2R)-2-methyl-4-[(1S)-1-phenyl-2-(prop-2-enoxycarbonylamino)ethyl]piperazine-1-carboxylic acid
SMILESC=CCOC(=O)NC[C@H](c1ccccc1)N1CCN(C(=O)O)[C@H](C)C1
InChIInChI=1S/C18H25N3O4/c1-3-11-25-17(22)19-12-16(15-7-5-4-6-8-15)20-9-10-21(18(23)24)14(2)13-20/h3-8,14,16H,1,9-13H2,2H3,(H,19,22)(H,23,24)/t14-,16-/m1/s1
InChIKeyIOYRFIVJQKIUKM-GDBMZVCRSA-N
MW347.42 g/mol
LogP2.32
Rot. Bonds6

About (2R)-2-methyl-4-[(1S)-1-phenyl-2-(prop-2-enoxycarbonylamino)ethyl]piperazine-1-carboxylic acid

(2R)-2-methyl-4-[(1S)-1-phenyl-2-(prop-2-enoxycarbonylamino)ethyl]piperazine-1-carboxylic acid (PubChem CID 68909428) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (2R)-2-methyl-4-[(1S)-1-phenyl-2-(prop-2-enoxycarbonylamino)ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-methyl-4-[(1S)-1-phenyl-2-(prop-2-enoxycarbonylamino)ethyl]piperazine-1-carboxylic acid
PubChem CID68909428
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(2R)-2-methyl-4-[(1S)-1-phenyl-2-(prop-2-enoxycarbonylamino)ethyl]piperazine-1-carboxylic acid
SMILESC=CCOC(=O)NC[C@H](c1ccccc1)N1CCN(C(=O)O)[C@H](C)C1
InChIInChI=1S/C18H25N3O4/c1-3-11-25-17(22)19-12-16(15-7-5-4-6-8-15)20-9-10-21(18(23)24)14(2)13-20/h3-8,14,16H,1,9-13H2,2H3,(H,19,22)(H,23,24)/t14-,16-/m1/s1
InChIKeyIOYRFIVJQKIUKM-GDBMZVCRSA-N
XLogP2.32
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-[(1R)-2-(methoxymethylamino)-2-oxo-1-phenylethyl]-2-methylpiperazine-1-carboxylic acid
CID 68909215
N-[2-(4-ethylpiperazin-1-yl)-2-phenylethyl]acetamide
CID 112504470
(2S)-2-amino-N-(2-phenyl-2-pyrrolidin-1-ylethyl)propanamide;dihydrochloride
CID 119831434
2-phenyl-2-(prop-2-enoxycarbonylamino)acetic acid
CID 14854186
N-[2-(4-ethylpiperazin-1-yl)-2-phenylethyl]benzamide
CID 112504483
2-amino-2-methyl-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]propanamide
CID 119860442
3-methoxy-N-(2-phenyl-2-pyrrolidin-1-ylethyl)-4-prop-2-enoxybenzamide
CID 24624995
(2R)-2-[(prop-2-enoxycarbonylamino)methyl]butanoic acid
CID 167742277
ethyl N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 7497445
N-[2-(4-ethylpiperazin-1-yl)-2-phenylethyl]-2-phenylacetamide
CID 112504499
prop-2-enyl N-(2-aminopropyl)carbamate
CID 11321103
1-[(2S)-2-morpholin-4-yl-2-phenylethyl]-3-[(1R)-1-phenylethyl]urea
CID 51934988

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-[(1S)-1-phenyl-2-(prop-2-enoxycarbonylamino)ethyl]piperazine-1-carboxylic acid?
The IUPAC name of (2R)-2-methyl-4-[(1S)-1-phenyl-2-(prop-2-enoxycarbonylamino)ethyl]piperazine-1-carboxylic acid (CID 68909428) is (2R)-2-methyl-4-[(1S)-1-phenyl-2-(prop-2-enoxycarbonylamino)ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-methyl-4-[(1S)-1-phenyl-2-(prop-2-enoxycarbonylamino)ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for (2R)-2-methyl-4-[(1S)-1-phenyl-2-(prop-2-enoxycarbonylamino)ethyl]piperazine-1-carboxylic acid is C=CCOC(=O)NC[C@H](c1ccccc1)N1CCN(C(=O)O)[C@H](C)C1.
What is the InChIKey of (2R)-2-methyl-4-[(1S)-1-phenyl-2-(prop-2-enoxycarbonylamino)ethyl]piperazine-1-carboxylic acid?
The InChIKey is IOYRFIVJQKIUKM-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-3-11-25-17(22)19-12-16(15-7-5-4-6-8-15)20-9-10-21(18(23)24)14(2)13-20/h3-8,14,16H,1,9-13H2,2H3,(H,19,22)(H,23,24)/t14-,16-/m1/s1.
What are the key properties of (2R)-2-methyl-4-[(1S)-1-phenyl-2-(prop-2-enoxycarbonylamino)ethyl]piperazine-1-carboxylic acid?
(2R)-2-methyl-4-[(1S)-1-phenyl-2-(prop-2-enoxycarbonylamino)ethyl]piperazine-1-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-[(1S)-1-phenyl-2-(prop-2-enoxycarbonylamino)ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 68909428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).