tert-butyl N-[(2R)-1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate

C20H31N3O4 — CID 97094565

IUPACtert-butyl N-[(2R)-1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOc1cccc(N2CCN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)C[C@H]2C)c1
InChIInChI=1S/C20H31N3O4/c1-14-13-22(18(24)15(2)21-19(25)27-20(3,4)5)10-11-23(14)16-8-7-9-17(12-16)26-6/h7-9,12,14-15H,10-11,13H2,1-6H3,(H,21,25)/t14-,15-/m1/s1
InChIKeyBPJGLMPJMPOHMT-HUUCEWRRSA-N
MW377.49 g/mol
LogP2.65
Rot. Bonds4

About tert-butyl N-[(2R)-1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 97094565) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID97094565
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Nametert-butyl N-[(2R)-1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCOc1cccc(N2CCN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)C[C@H]2C)c1
InChIInChI=1S/C20H31N3O4/c1-14-13-22(18(24)15(2)21-19(25)27-20(3,4)5)10-11-23(14)16-8-7-9-17(12-16)26-6/h7-9,12,14-15H,10-11,13H2,1-6H3,(H,21,25)/t14-,15-/m1/s1
InChIKeyBPJGLMPJMPOHMT-HUUCEWRRSA-N
XLogP2.65
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate (CID 97094565) is tert-butyl N-[(2R)-1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate is COc1cccc(N2CCN(C(=O)[C@@H](C)NC(=O)OC(C)(C)C)C[C@H]2C)c1.
What is the InChIKey of tert-butyl N-[(2R)-1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is BPJGLMPJMPOHMT-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-14-13-22(18(24)15(2)21-19(25)27-20(3,4)5)10-11-23(14)16-8-7-9-17(12-16)26-6/h7-9,12,14-15H,10-11,13H2,1-6H3,(H,21,25)/t14-,15-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 377.49 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 97094565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).