tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(oxan-4-yl)carbamate

C23H42N4O4 — CID 91414438

IUPACtert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(oxan-4-yl)carbamate
SMILESC[C@@H](C(=O)N1CCN(C2CCN(C)CC2)CC1)N(C(=O)OC(C)(C)C)C1CCOCC1
InChIInChI=1S/C23H42N4O4/c1-18(27(20-8-16-30-17-9-20)22(29)31-23(2,3)4)21(28)26-14-12-25(13-15-26)19-6-10-24(5)11-7-19/h18-20H,6-17H2,1-5H3/t18-/m0/s1
InChIKeyPMAZVYUFLQUPAX-SFHVURJKSA-N
MW438.61 g/mol
LogP2.03
Rot. Bonds4

About tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(oxan-4-yl)carbamate

tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(oxan-4-yl)carbamate (PubChem CID 91414438) has the molecular formula C23H42N4O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(oxan-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(oxan-4-yl)carbamate
PubChem CID91414438
Molecular FormulaC23H42N4O4
Molecular Weight438.61 g/mol
Exact Mass438.32
IUPAC Nametert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(oxan-4-yl)carbamate
SMILESC[C@@H](C(=O)N1CCN(C2CCN(C)CC2)CC1)N(C(=O)OC(C)(C)C)C1CCOCC1
InChIInChI=1S/C23H42N4O4/c1-18(27(20-8-16-30-17-9-20)22(29)31-23(2,3)4)21(28)26-14-12-25(13-15-26)19-6-10-24(5)11-7-19/h18-20H,6-17H2,1-5H3/t18-/m0/s1
InChIKeyPMAZVYUFLQUPAX-SFHVURJKSA-N
XLogP2.03
TPSA65.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.61
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(2R)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-morpholin-4-yl-1-oxopropan-2-yl]carbamate
CID 91365050
tert-butyl N-cyclohexyl-N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 22321740
tert-butyl N-(2-methylprop-2-enyl)-N-(oxan-4-yl)carbamate
CID 177317159
2-amino-2-methyl-1-[4-(oxan-4-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119891927
tert-butyl N-[2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-2-oxoethyl]-N-[2-(trifluoromethyl)phenyl]carbamate
CID 22321599
tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate
CID 146498115
(2R)-2-(cyclohexylamino)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one
CID 91040267
tert-butyl N-[1-(2-hydroxyethyl)piperidin-4-yl]-N-propan-2-ylcarbamate
CID 66566034
(2R)-2-amino-2-cyclohexyl-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one
CID 91082020
(2R)-2-amino-1-(4-morpholin-4-ylpiperidin-1-yl)propan-1-one
CID 129371509
tert-butyl N-cyclopropyl-N-(3-oxohexan-2-yl)carbamate
CID 165464943
1-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-2-(oxan-4-yl)propan-1-one
CID 75469794

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(oxan-4-yl)carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(oxan-4-yl)carbamate (CID 91414438) is tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(oxan-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(oxan-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(oxan-4-yl)carbamate is C[C@@H](C(=O)N1CCN(C2CCN(C)CC2)CC1)N(C(=O)OC(C)(C)C)C1CCOCC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(oxan-4-yl)carbamate?
The InChIKey is PMAZVYUFLQUPAX-SFHVURJKSA-N. The full InChI is InChI=1S/C23H42N4O4/c1-18(27(20-8-16-30-17-9-20)22(29)31-23(2,3)4)21(28)26-14-12-25(13-15-26)19-6-10-24(5)11-7-19/h18-20H,6-17H2,1-5H3/t18-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(oxan-4-yl)carbamate?
tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(oxan-4-yl)carbamate has a molecular weight of 438.61 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(oxan-4-yl)carbamate is sourced from PubChem (CID 91414438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).