tert-butyl (2R)-2-methyl-4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxylate

C20H28N2O3 — CID 100624275

IUPACtert-butyl (2R)-2-methyl-4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)[C@H]2C[C@H]2c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O3/c1-14-13-21(10-11-22(14)19(24)25-20(2,3)4)18(23)17-12-16(17)15-8-6-5-7-9-15/h5-9,14,16-17H,10-13H2,1-4H3/t14-,16+,17+/m1/s1
InChIKeyJYUCHHULGGHCPB-PVAVHDDUSA-N
MW344.46 g/mol
LogP3.26
Rot. Bonds2

About tert-butyl (2R)-2-methyl-4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxylate

tert-butyl (2R)-2-methyl-4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxylate (PubChem CID 100624275) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is tert-butyl (2R)-2-methyl-4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-methyl-4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxylate
PubChem CID100624275
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Nametert-butyl (2R)-2-methyl-4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)[C@H]2C[C@H]2c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H28N2O3/c1-14-13-21(10-11-22(14)19(24)25-20(2,3)4)18(23)17-12-16(17)15-8-6-5-7-9-15/h5-9,14,16-17H,10-13H2,1-4H3/t14-,16+,17+/m1/s1
InChIKeyJYUCHHULGGHCPB-PVAVHDDUSA-N
XLogP3.26
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-4-[(1S,2S)-2-(4-carbamoylphenyl)cyclopropanecarbonyl]-3-methylpiperazine-1-carboxylate
CID 58398758
tert-butyl (2S)-4-(benzenecarboximidoyl)-2-methylpiperazine-1-carboxylate
CID 58852064
(4-hydroxy-3-methylpiperidin-1-yl)-(2-phenylcyclopropyl)methanone
CID 114501442
tert-butyl (2S)-4-[(2-iodophenyl)carbamoyl]-2-methylpiperazine-1-carboxylate
CID 165429761
tert-butyl (2R)-4-(2-hydroxy-6-phenylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 153331979
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
CID 171397063
tert-butyl (2S)-2-methyl-4-(thiophene-2-carbonyl)piperazine-1-carboxylate
CID 97176950
3-[[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid
CID 165430418
3-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]amino]benzoic acid
CID 165430419
(3-bromo-4-methylpiperidin-1-yl)-(2-phenylcyclopropyl)methanone
CID 102962104
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-methyl-4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-methyl-4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxylate (CID 100624275) is tert-butyl (2R)-2-methyl-4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-methyl-4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-methyl-4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxylate is C[C@@H]1CN(C(=O)[C@H]2C[C@H]2c2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-methyl-4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxylate?
The InChIKey is JYUCHHULGGHCPB-PVAVHDDUSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-14-13-21(10-11-22(14)19(24)25-20(2,3)4)18(23)17-12-16(17)15-8-6-5-7-9-15/h5-9,14,16-17H,10-13H2,1-4H3/t14-,16+,17+/m1/s1.
What are the key properties of tert-butyl (2R)-2-methyl-4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxylate?
tert-butyl (2R)-2-methyl-4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxylate has a molecular weight of 344.46 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-methyl-4-[(1S,2R)-2-phenylcyclopropanecarbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 100624275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).