tert-butyl 4-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]piperazine-1-carboxylate

C15H27N3O4 — CID 24783631

IUPACtert-butyl 4-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCC(=O)O[C@@H]1CNC[C@H]1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H27N3O4/c1-11(19)21-13-10-16-9-12(13)17-5-7-18(8-6-17)14(20)22-15(2,3)4/h12-13,16H,5-10H2,1-4H3/t12-,13-/m1/s1
InChIKeyKZJQLMDBKKZWHM-CHWSQXEVSA-N
MW313.40 g/mol
LogP0.44
Rot. Bonds2

About tert-butyl 4-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]piperazine-1-carboxylate (PubChem CID 24783631) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl 4-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]piperazine-1-carboxylate
PubChem CID24783631
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Nametert-butyl 4-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]piperazine-1-carboxylate
SMILESCC(=O)O[C@@H]1CNC[C@H]1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H27N3O4/c1-11(19)21-13-10-16-9-12(13)17-5-7-18(8-6-17)14(20)22-15(2,3)4/h12-13,16H,5-10H2,1-4H3/t12-,13-/m1/s1
InChIKeyKZJQLMDBKKZWHM-CHWSQXEVSA-N
XLogP0.44
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[7-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 175913829
tert-butyl 4-(2-hydroxycyclopentyl)piperazine-1-carboxylate
CID 82123805
tert-butyl 4-[4-(piperidin-1-ylmethyl)piperidin-3-yl]piperazine-1-carboxylate
CID 82565214
tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
tert-butyl 4-[(1R,2R)-2-aminocyclopentyl]piperazine-1-carboxylate
CID 129462828
tert-butyl (6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxylate
CID 68748334
tert-butyl 4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate
CID 29105261
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
tert-butyl 4-[(1R,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidine-1-carboxylate
CID 98051504
tert-butyl 4-piperidin-3-yl-1,4-diazepane-1-carboxylate
CID 82564765
tert-butyl 4-ethanethioylpiperazine-1-carboxylate
CID 175151443

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]piperazine-1-carboxylate (CID 24783631) is tert-butyl 4-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]piperazine-1-carboxylate is CC(=O)O[C@@H]1CNC[C@H]1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]piperazine-1-carboxylate?
The InChIKey is KZJQLMDBKKZWHM-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H27N3O4/c1-11(19)21-13-10-16-9-12(13)17-5-7-18(8-6-17)14(20)22-15(2,3)4/h12-13,16H,5-10H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of tert-butyl 4-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]piperazine-1-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3R,4R)-4-acetyloxypyrrolidin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 24783631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).