tert-butyl N-[(2R)-4-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,4-dioxobutan-2-yl]carbamate

C19H35N5O4 — CID 21060573

IUPACtert-butyl N-[(2R)-4-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,4-dioxobutan-2-yl]carbamate
SMILESCN1CCC(N2CCN(C(=O)[C@@H](CC(N)=O)NC(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C19H35N5O4/c1-19(2,3)28-18(27)21-15(13-16(20)25)17(26)24-11-9-23(10-12-24)14-5-7-22(4)8-6-14/h14-15H,5-13H2,1-4H3,(H2,20,25)(H,21,27)/t15-/m1/s1
InChIKeyLJSAHYVOKJTWTH-OAHLLOKOSA-N
MW397.52 g/mol
LogP-0.01
Rot. Bonds5

About tert-butyl N-[(2R)-4-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[(2R)-4-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 21060573) has the molecular formula C19H35N5O4 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,4-dioxobutan-2-yl]carbamate
PubChem CID21060573
Molecular FormulaC19H35N5O4
Molecular Weight397.52 g/mol
Exact Mass397.27
IUPAC Nametert-butyl N-[(2R)-4-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,4-dioxobutan-2-yl]carbamate
SMILESCN1CCC(N2CCN(C(=O)[C@@H](CC(N)=O)NC(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C19H35N5O4/c1-19(2,3)28-18(27)21-15(13-16(20)25)17(26)24-11-9-23(10-12-24)14-5-7-22(4)8-6-14/h14-15H,5-13H2,1-4H3,(H2,20,25)(H,21,27)/t15-/m1/s1
InChIKeyLJSAHYVOKJTWTH-OAHLLOKOSA-N
XLogP-0.01
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,4-dioxobutan-2-yl]carbamate (CID 21060573) is tert-butyl N-[(2R)-4-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,4-dioxobutan-2-yl]carbamate is CN1CCC(N2CCN(C(=O)[C@@H](CC(N)=O)NC(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of tert-butyl N-[(2R)-4-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is LJSAHYVOKJTWTH-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H35N5O4/c1-19(2,3)28-18(27)21-15(13-16(20)25)17(26)24-11-9-23(10-12-24)14-5-7-22(4)8-6-14/h14-15H,5-13H2,1-4H3,(H2,20,25)(H,21,27)/t15-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-4-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 397.52 g/mol, XLogP of -0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 21060573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).