(tert-butylamino) (3aR,4R,6S,6aS)-4-methyl-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate

C17H30N2O3 — CID 118067413

IUPAC(tert-butylamino) (3aR,4R,6S,6aS)-4-methyl-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate
SMILESCCC(CC)C1=NO[C@H]2[C@@H]1[C@H](C)C[C@@H]2C(=O)ONC(C)(C)C
InChIInChI=1S/C17H30N2O3/c1-7-11(8-2)14-13-10(3)9-12(15(13)21-18-14)16(20)22-19-17(4,5)6/h10-13,15,19H,7-9H2,1-6H3/t10-,12+,13-,15-/m1/s1
InChIKeyDQTPVOJHLDXRQC-CQROYNQRSA-N
MW310.44 g/mol
LogP3.30
Rot. Bonds5

About (tert-butylamino) (3aR,4R,6S,6aS)-4-methyl-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate

(tert-butylamino) (3aR,4R,6S,6aS)-4-methyl-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate (PubChem CID 118067413) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is (tert-butylamino) (3aR,4R,6S,6aS)-4-methyl-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate.

Molecular Properties

Compound Name(tert-butylamino) (3aR,4R,6S,6aS)-4-methyl-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate
PubChem CID118067413
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name(tert-butylamino) (3aR,4R,6S,6aS)-4-methyl-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate
SMILESCCC(CC)C1=NO[C@H]2[C@@H]1[C@H](C)C[C@@H]2C(=O)ONC(C)(C)C
InChIInChI=1S/C17H30N2O3/c1-7-11(8-2)14-13-10(3)9-12(15(13)21-18-14)16(20)22-19-17(4,5)6/h10-13,15,19H,7-9H2,1-6H3/t10-,12+,13-,15-/m1/s1
InChIKeyDQTPVOJHLDXRQC-CQROYNQRSA-N
XLogP3.30
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (tert-butylamino) (3aR,4R,6S,6aS)-4-methyl-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (tert-butylamino) (3aR,4R,6S,6aS)-4-methyl-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate?
The IUPAC name of (tert-butylamino) (3aR,4R,6S,6aS)-4-methyl-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate (CID 118067413) is (tert-butylamino) (3aR,4R,6S,6aS)-4-methyl-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate.
What is the SMILES notation for (tert-butylamino) (3aR,4R,6S,6aS)-4-methyl-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate?
The canonical SMILES for (tert-butylamino) (3aR,4R,6S,6aS)-4-methyl-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate is CCC(CC)C1=NO[C@H]2[C@@H]1[C@H](C)C[C@@H]2C(=O)ONC(C)(C)C.
What is the InChIKey of (tert-butylamino) (3aR,4R,6S,6aS)-4-methyl-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate?
The InChIKey is DQTPVOJHLDXRQC-CQROYNQRSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-7-11(8-2)14-13-10(3)9-12(15(13)21-18-14)16(20)22-19-17(4,5)6/h10-13,15,19H,7-9H2,1-6H3/t10-,12+,13-,15-/m1/s1.
What are the key properties of (tert-butylamino) (3aR,4R,6S,6aS)-4-methyl-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate?
(tert-butylamino) (3aR,4R,6S,6aS)-4-methyl-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate has a molecular weight of 310.44 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (tert-butylamino) (3aR,4R,6S,6aS)-4-methyl-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate is sourced from PubChem (CID 118067413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).