tert-butyl (3S)-3-[[(1R)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]pyrrolidine-1-carboxylate

C18H32N4O2 — CID 99833211

IUPACtert-butyl (3S)-3-[[(1R)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]pyrrolidine-1-carboxylate
SMILESCc1c([C@@H](C)N[C@H]2CCN(C(=O)OC(C)(C)C)C2)cnn1C(C)C
InChIInChI=1S/C18H32N4O2/c1-12(2)22-14(4)16(10-19-22)13(3)20-15-8-9-21(11-15)17(23)24-18(5,6)7/h10,12-13,15,20H,8-9,11H2,1-7H3/t13-,15+/m1/s1
InChIKeyKVEZFVINHICKCP-HIFRSBDPSA-N
MW336.48 g/mol
LogP3.43
Rot. Bonds4

About tert-butyl (3S)-3-[[(1R)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[(1R)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]pyrrolidine-1-carboxylate (PubChem CID 99833211) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(1R)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(1R)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]pyrrolidine-1-carboxylate
PubChem CID99833211
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Nametert-butyl (3S)-3-[[(1R)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]pyrrolidine-1-carboxylate
SMILESCc1c([C@@H](C)N[C@H]2CCN(C(=O)OC(C)(C)C)C2)cnn1C(C)C
InChIInChI=1S/C18H32N4O2/c1-12(2)22-14(4)16(10-19-22)13(3)20-15-8-9-21(11-15)17(23)24-18(5,6)7/h10,12-13,15,20H,8-9,11H2,1-7H3/t13-,15+/m1/s1
InChIKeyKVEZFVINHICKCP-HIFRSBDPSA-N
XLogP3.43
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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tert-butyl (3S)-3-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrrolidine-1-carboxylate
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tert-butyl (3R)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidine-1-carboxylate
CID 121478883
tert-butyl 3-[1-(3,4-dimethylphenyl)ethylamino]pyrrolidine-1-carboxylate
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tert-butyl 3-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]pyrrolidine-1-carboxylate
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tert-butyl 3-[1-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103783496
tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711104
tert-butyl (3R)-3-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate
CID 71633325
tert-butyl 3-[1-(5-bromo-2-fluorophenyl)ethylamino]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(1R)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(1R)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]pyrrolidine-1-carboxylate (CID 99833211) is tert-butyl (3S)-3-[[(1R)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(1R)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(1R)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]pyrrolidine-1-carboxylate is Cc1c([C@@H](C)N[C@H]2CCN(C(=O)OC(C)(C)C)C2)cnn1C(C)C.
What is the InChIKey of tert-butyl (3S)-3-[[(1R)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is KVEZFVINHICKCP-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-12(2)22-14(4)16(10-19-22)13(3)20-15-8-9-21(11-15)17(23)24-18(5,6)7/h10,12-13,15,20H,8-9,11H2,1-7H3/t13-,15+/m1/s1.
What are the key properties of tert-butyl (3S)-3-[[(1R)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[(1R)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 336.48 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(1R)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 99833211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).