tert-butyl (3S,4S)-3-hydroxy-4-(pentadecylamino)pyrrolidine-1-carboxylate

C24H48N2O3 — CID 167356541

IUPACtert-butyl (3S,4S)-3-hydroxy-4-(pentadecylamino)pyrrolidine-1-carboxylate
SMILESCCCCCCCCCCCCCCCN[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O
InChIInChI=1S/C24H48N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21-19-26(20-22(21)27)23(28)29-24(2,3)4/h21-22,25,27H,5-20H2,1-4H3/t21-,22-/m0/s1
InChIKeyGPFDJMRHJRDSEI-VXKWHMMOSA-N
MW412.66 g/mol
LogP5.65
Rot. Bonds15

About tert-butyl (3S,4S)-3-hydroxy-4-(pentadecylamino)pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-hydroxy-4-(pentadecylamino)pyrrolidine-1-carboxylate (PubChem CID 167356541) has the molecular formula C24H48N2O3 and a molecular weight of 412.66 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-hydroxy-4-(pentadecylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-hydroxy-4-(pentadecylamino)pyrrolidine-1-carboxylate
PubChem CID167356541
Molecular FormulaC24H48N2O3
Molecular Weight412.66 g/mol
Exact Mass412.37
IUPAC Nametert-butyl (3S,4S)-3-hydroxy-4-(pentadecylamino)pyrrolidine-1-carboxylate
SMILESCCCCCCCCCCCCCCCN[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O
InChIInChI=1S/C24H48N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21-19-26(20-22(21)27)23(28)29-24(2,3)4/h21-22,25,27H,5-20H2,1-4H3/t21-,22-/m0/s1
InChIKeyGPFDJMRHJRDSEI-VXKWHMMOSA-N
XLogP5.65
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 6-(hexylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238371
tert-butyl (3R,4R)-3-hydroxy-4-(3-propan-2-yloxypropylamino)pyrrolidine-1-carboxylate
CID 126846381
tert-butyl (3R,4S)-3-(hexylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 167357096
tert-butyl (3R,4R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)pyrrolidine-1-carboxylate
CID 126846352
tert-butyl (3S,4R)-3-acetamido-4-(tetradecylcarbamoyl)pyrrolidine-1-carboxylate
CID 167356965
tert-butyl (3R,4R)-3-[2-(4-fluorophenyl)ethylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 126846366
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(heptylamino)piperidine-1,3-dicarboxylate
CID 70112762
tert-butyl (3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidine-1-carboxylate
CID 167357067
tert-butyl 3-methoxy-4-(undecylcarbamoylamino)pyrrolidine-1-carboxylate
CID 175392022
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-hydroxy-4-(pentadecylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-hydroxy-4-(pentadecylamino)pyrrolidine-1-carboxylate (CID 167356541) is tert-butyl (3S,4S)-3-hydroxy-4-(pentadecylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-hydroxy-4-(pentadecylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-hydroxy-4-(pentadecylamino)pyrrolidine-1-carboxylate is CCCCCCCCCCCCCCCN[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O.
What is the InChIKey of tert-butyl (3S,4S)-3-hydroxy-4-(pentadecylamino)pyrrolidine-1-carboxylate?
The InChIKey is GPFDJMRHJRDSEI-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H48N2O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25-21-19-26(20-22(21)27)23(28)29-24(2,3)4/h21-22,25,27H,5-20H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-hydroxy-4-(pentadecylamino)pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-hydroxy-4-(pentadecylamino)pyrrolidine-1-carboxylate has a molecular weight of 412.66 g/mol, XLogP of 5.65, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-hydroxy-4-(pentadecylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 167356541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).