tert-butyl N-[(1S)-2-[(3aR,4S)-4-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C23H38N2O5 — CID 58606043

IUPACtert-butyl N-[(1S)-2-[(3aR,4S)-4-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCC(=O)[C@@H]1[C@H]2CC(C)(C)OC2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C23H38N2O5/c1-14(26)19-16-12-23(5,6)29-17(16)13-25(19)20(27)18(15-10-8-7-9-11-15)24-21(28)30-22(2,3)4/h15-19H,7-13H2,1-6H3,(H,24,28)/t16-,17?,18-,19+/m0/s1
InChIKeyYJCBXRHKOGPVOC-QBUWPKIASA-N
MW422.57 g/mol
LogP3.44
Rot. Bonds4

About tert-butyl N-[(1S)-2-[(3aR,4S)-4-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(3aR,4S)-4-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 58606043) has the molecular formula C23H38N2O5 and a molecular weight of 422.57 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(3aR,4S)-4-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(3aR,4S)-4-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate
PubChem CID58606043
Molecular FormulaC23H38N2O5
Molecular Weight422.57 g/mol
Exact Mass422.28
IUPAC Nametert-butyl N-[(1S)-2-[(3aR,4S)-4-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCC(=O)[C@@H]1[C@H]2CC(C)(C)OC2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1
InChIInChI=1S/C23H38N2O5/c1-14(26)19-16-12-23(5,6)29-17(16)13-25(19)20(27)18(15-10-8-7-9-11-15)24-21(28)30-22(2,3)4/h15-19H,7-13H2,1-6H3,(H,24,28)/t16-,17?,18-,19+/m0/s1
InChIKeyYJCBXRHKOGPVOC-QBUWPKIASA-N
XLogP3.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1S)-2-[(3aR,4S)-4-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(3aR,4S)-4-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(3aR,4S)-4-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 58606043) is tert-butyl N-[(1S)-2-[(3aR,4S)-4-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(3aR,4S)-4-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(3aR,4S)-4-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CC(=O)[C@@H]1[C@H]2CC(C)(C)OC2CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(1S)-2-[(3aR,4S)-4-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The InChIKey is YJCBXRHKOGPVOC-QBUWPKIASA-N. The full InChI is InChI=1S/C23H38N2O5/c1-14(26)19-16-12-23(5,6)29-17(16)13-25(19)20(27)18(15-10-8-7-9-11-15)24-21(28)30-22(2,3)4/h15-19H,7-13H2,1-6H3,(H,24,28)/t16-,17?,18-,19+/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(3aR,4S)-4-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[(3aR,4S)-4-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 422.57 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(3aR,4S)-4-acetyl-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrol-5-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 58606043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).