tert-butyl N-[[(2R)-4-methyl-1-[3-[[(2S)-oxolane-2-carbonyl]amino]benzoyl]piperazin-2-yl]methyl]carbamate

C23H34N4O5 — CID 96538114

IUPACtert-butyl N-[[(2R)-4-methyl-1-[3-[[(2S)-oxolane-2-carbonyl]amino]benzoyl]piperazin-2-yl]methyl]carbamate
SMILESCN1CCN(C(=O)c2cccc(NC(=O)[C@@H]3CCCO3)c2)[C@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H34N4O5/c1-23(2,3)32-22(30)24-14-18-15-26(4)10-11-27(18)21(29)16-7-5-8-17(13-16)25-20(28)19-9-6-12-31-19/h5,7-8,13,18-19H,6,9-12,14-15H2,1-4H3,(H,24,30)(H,25,28)/t18-,19+/m1/s1
InChIKeyOMMWXTGNNMPMSE-MOPGFXCFSA-N
MW446.55 g/mol
LogP2.09
Rot. Bonds5

About tert-butyl N-[[(2R)-4-methyl-1-[3-[[(2S)-oxolane-2-carbonyl]amino]benzoyl]piperazin-2-yl]methyl]carbamate

tert-butyl N-[[(2R)-4-methyl-1-[3-[[(2S)-oxolane-2-carbonyl]amino]benzoyl]piperazin-2-yl]methyl]carbamate (PubChem CID 96538114) has the molecular formula C23H34N4O5 and a molecular weight of 446.55 g/mol. Its IUPAC name is tert-butyl N-[[(2R)-4-methyl-1-[3-[[(2S)-oxolane-2-carbonyl]amino]benzoyl]piperazin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2R)-4-methyl-1-[3-[[(2S)-oxolane-2-carbonyl]amino]benzoyl]piperazin-2-yl]methyl]carbamate
PubChem CID96538114
Molecular FormulaC23H34N4O5
Molecular Weight446.55 g/mol
Exact Mass446.25
IUPAC Nametert-butyl N-[[(2R)-4-methyl-1-[3-[[(2S)-oxolane-2-carbonyl]amino]benzoyl]piperazin-2-yl]methyl]carbamate
SMILESCN1CCN(C(=O)c2cccc(NC(=O)[C@@H]3CCCO3)c2)[C@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H34N4O5/c1-23(2,3)32-22(30)24-14-18-15-26(4)10-11-27(18)21(29)16-7-5-8-17(13-16)25-20(28)19-9-6-12-31-19/h5,7-8,13,18-19H,6,9-12,14-15H2,1-4H3,(H,24,30)(H,25,28)/t18-,19+/m1/s1
InChIKeyOMMWXTGNNMPMSE-MOPGFXCFSA-N
XLogP2.09
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[(2R)-4-methyl-1-[3-[[(2S)-oxolane-2-carbonyl]amino]benzoyl]piperazin-2-yl]methyl]carbamate with MolForge

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Related Compounds

(2R)-N-[3-[(2S)-4-methyl-2-phenylpiperazine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 34230461
N-[3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide;hydrochloride
CID 119651940
(2R)-N-[3-(4-methyl-3-oxopiperazine-1-carbonyl)phenyl]oxolane-2-carboxamide
CID 95775139
3-[[(2S)-oxolane-2-carbonyl]amino]benzoic acid
CID 839554
(2R)-N-[3-[(1-methylpiperidin-4-yl)carbamoyl]phenyl]oxolane-2-carboxamide
CID 94149541
tert-butyl N-[(1,4-dibenzoylpiperazin-2-yl)methyl]carbamate
CID 140891865
N-[3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 45179359
(2S)-N-[3-[(3S)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 124814920
(2S)-N-[3-[(3R)-3-[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]piperidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 52514050
(2R)-N-[3-[(2R)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]oxolane-2-carboxamide
CID 94637367
2-[4-[3-(oxolane-2-carbonylamino)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119210361
N-[3-(piperazine-1-carbonyl)phenyl]oxolane-2-carboxamide
CID 119403640

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R)-4-methyl-1-[3-[[(2S)-oxolane-2-carbonyl]amino]benzoyl]piperazin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2R)-4-methyl-1-[3-[[(2S)-oxolane-2-carbonyl]amino]benzoyl]piperazin-2-yl]methyl]carbamate (CID 96538114) is tert-butyl N-[[(2R)-4-methyl-1-[3-[[(2S)-oxolane-2-carbonyl]amino]benzoyl]piperazin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2R)-4-methyl-1-[3-[[(2S)-oxolane-2-carbonyl]amino]benzoyl]piperazin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2R)-4-methyl-1-[3-[[(2S)-oxolane-2-carbonyl]amino]benzoyl]piperazin-2-yl]methyl]carbamate is CN1CCN(C(=O)c2cccc(NC(=O)[C@@H]3CCCO3)c2)[C@H](CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[(2R)-4-methyl-1-[3-[[(2S)-oxolane-2-carbonyl]amino]benzoyl]piperazin-2-yl]methyl]carbamate?
The InChIKey is OMMWXTGNNMPMSE-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H34N4O5/c1-23(2,3)32-22(30)24-14-18-15-26(4)10-11-27(18)21(29)16-7-5-8-17(13-16)25-20(28)19-9-6-12-31-19/h5,7-8,13,18-19H,6,9-12,14-15H2,1-4H3,(H,24,30)(H,25,28)/t18-,19+/m1/s1.
What are the key properties of tert-butyl N-[[(2R)-4-methyl-1-[3-[[(2S)-oxolane-2-carbonyl]amino]benzoyl]piperazin-2-yl]methyl]carbamate?
tert-butyl N-[[(2R)-4-methyl-1-[3-[[(2S)-oxolane-2-carbonyl]amino]benzoyl]piperazin-2-yl]methyl]carbamate has a molecular weight of 446.55 g/mol, XLogP of 2.09, 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-methyl-1-[3-[[(2S)-oxolane-2-carbonyl]amino]benzoyl]piperazin-2-yl]methyl]carbamate is sourced from PubChem (CID 96538114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).