tert-butyl (3R,4R)-3-hydroxy-4-(3-propan-2-yloxypropylamino)pyrrolidine-1-carboxylate

C15H30N2O4 — CID 126846381

IUPACtert-butyl (3R,4R)-3-hydroxy-4-(3-propan-2-yloxypropylamino)pyrrolidine-1-carboxylate
SMILESCC(C)OCCCN[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O
InChIInChI=1S/C15H30N2O4/c1-11(2)20-8-6-7-16-12-9-17(10-13(12)18)14(19)21-15(3,4)5/h11-13,16,18H,6-10H2,1-5H3/t12-,13-/m1/s1
InChIKeyHKQZSEARZQNAFN-CHWSQXEVSA-N
MW302.41 g/mol
LogP1.37
Rot. Bonds6

About tert-butyl (3R,4R)-3-hydroxy-4-(3-propan-2-yloxypropylamino)pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-hydroxy-4-(3-propan-2-yloxypropylamino)pyrrolidine-1-carboxylate (PubChem CID 126846381) has the molecular formula C15H30N2O4 and a molecular weight of 302.41 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-hydroxy-4-(3-propan-2-yloxypropylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-hydroxy-4-(3-propan-2-yloxypropylamino)pyrrolidine-1-carboxylate
PubChem CID126846381
Molecular FormulaC15H30N2O4
Molecular Weight302.41 g/mol
Exact Mass302.22
IUPAC Nametert-butyl (3R,4R)-3-hydroxy-4-(3-propan-2-yloxypropylamino)pyrrolidine-1-carboxylate
SMILESCC(C)OCCCN[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O
InChIInChI=1S/C15H30N2O4/c1-11(2)20-8-6-7-16-12-9-17(10-13(12)18)14(19)21-15(3,4)5/h11-13,16,18H,6-10H2,1-5H3/t12-,13-/m1/s1
InChIKeyHKQZSEARZQNAFN-CHWSQXEVSA-N
XLogP1.37
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,4R)-3-hydroxy-4-(octylamino)pyrrolidine-1-carboxylate
CID 126846348
tert-butyl (3S,4S)-3-hydroxy-4-(pentadecylamino)pyrrolidine-1-carboxylate
CID 167356541
tert-butyl (3R,4R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)pyrrolidine-1-carboxylate
CID 126846352
tert-butyl 4-(3-propan-2-yloxypropylcarbamoyl)piperidine-1-carboxylate
CID 3493104
tert-butyl (3R,4R)-3-[2-(4-fluorophenyl)ethylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 126846366
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3R,4R)-3-[(4-fluorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 126846359
tert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate
CID 63421387
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl 3-[(2-chlorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 75997763
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-(3-propan-2-yloxypropylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-(3-propan-2-yloxypropylamino)pyrrolidine-1-carboxylate (CID 126846381) is tert-butyl (3R,4R)-3-hydroxy-4-(3-propan-2-yloxypropylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-hydroxy-4-(3-propan-2-yloxypropylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-hydroxy-4-(3-propan-2-yloxypropylamino)pyrrolidine-1-carboxylate is CC(C)OCCCN[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O.
What is the InChIKey of tert-butyl (3R,4R)-3-hydroxy-4-(3-propan-2-yloxypropylamino)pyrrolidine-1-carboxylate?
The InChIKey is HKQZSEARZQNAFN-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H30N2O4/c1-11(2)20-8-6-7-16-12-9-17(10-13(12)18)14(19)21-15(3,4)5/h11-13,16,18H,6-10H2,1-5H3/t12-,13-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-hydroxy-4-(3-propan-2-yloxypropylamino)pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-hydroxy-4-(3-propan-2-yloxypropylamino)pyrrolidine-1-carboxylate has a molecular weight of 302.41 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-hydroxy-4-(3-propan-2-yloxypropylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 126846381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).