2-methylpropan-1-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylic acid

C21H39N3O5 — CID 173248072

IUPAC2-methylpropan-1-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylic acid
SMILESCC(C)CN.CCCCCC1=NOC2C(C(=O)O)CC(NC(=O)OC(C)(C)C)C12
InChIInChI=1S/C17H28N2O5.C4H11N/c1-5-6-7-8-11-13-12(18-16(22)23-17(2,3)4)9-10(15(20)21)14(13)24-19-11;1-4(2)3-5/h10,12-14H,5-9H2,1-4H3,(H,18,22)(H,20,21);4H,3,5H2,1-2H3
InChIKeyIYXKRJAFBYFUEU-UHFFFAOYSA-N
MW413.56 g/mol
LogP3.54
Rot. Bonds7

About 2-methylpropan-1-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylic acid

2-methylpropan-1-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylic acid (PubChem CID 173248072) has the molecular formula C21H39N3O5 and a molecular weight of 413.56 g/mol. Its IUPAC name is 2-methylpropan-1-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-methylpropan-1-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylic acid
PubChem CID173248072
Molecular FormulaC21H39N3O5
Molecular Weight413.56 g/mol
Exact Mass413.29
IUPAC Name2-methylpropan-1-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylic acid
SMILESCC(C)CN.CCCCCC1=NOC2C(C(=O)O)CC(NC(=O)OC(C)(C)C)C12
InChIInChI=1S/C17H28N2O5.C4H11N/c1-5-6-7-8-11-13-12(18-16(22)23-17(2,3)4)9-10(15(20)21)14(13)24-19-11;1-4(2)3-5/h10,12-14H,5-9H2,1-4H3,(H,18,22)(H,20,21);4H,3,5H2,1-2H3
InChIKeyIYXKRJAFBYFUEU-UHFFFAOYSA-N
XLogP3.54
TPSA123.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl (3aR,4R,6S,6aS)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylate
CID 10522092
(1S,2R,4S,5S)-2,4-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 59710782
tert-butyl N-(2-propoxycyclopropyl)carbamate
CID 174856603
tert-butyl N-[2-(hexan-2-ylamino)cyclopropyl]carbamate
CID 107237524
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
(1R,2S,4R,5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 155254697
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283
(1S,6S)-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-ene-1-carboxylic acid
CID 134429716
tert-butyl N-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]carbamate
CID 178006436
tert-butyl N-[2-(heptan-3-ylamino)cyclopropyl]carbamate
CID 107237772
methyl (4S,5S)-5-tert-butyl-3-nonyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 102186333
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300

Frequently Asked Questions

What is the IUPAC name of 2-methylpropan-1-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylic acid?
The IUPAC name of 2-methylpropan-1-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylic acid (CID 173248072) is 2-methylpropan-1-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylic acid.
What is the SMILES notation for 2-methylpropan-1-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylic acid?
The canonical SMILES for 2-methylpropan-1-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylic acid is CC(C)CN.CCCCCC1=NOC2C(C(=O)O)CC(NC(=O)OC(C)(C)C)C12.
What is the InChIKey of 2-methylpropan-1-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylic acid?
The InChIKey is IYXKRJAFBYFUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O5.C4H11N/c1-5-6-7-8-11-13-12(18-16(22)23-17(2,3)4)9-10(15(20)21)14(13)24-19-11;1-4(2)3-5/h10,12-14H,5-9H2,1-4H3,(H,18,22)(H,20,21);4H,3,5H2,1-2H3.
What are the key properties of 2-methylpropan-1-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylic acid?
2-methylpropan-1-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylic acid has a molecular weight of 413.56 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropan-1-amine;4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-6-carboxylic acid is sourced from PubChem (CID 173248072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).