1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea

C16H34ClN5O — CID 90210451

IUPAC1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea
SMILESC[C@@H](CN)CN1C[C@H](NC(=O)NC(C)(C)C)C[C@H]1CNCCCl
InChIInChI=1S/C16H34ClN5O/c1-12(8-18)10-22-11-13(7-14(22)9-19-6-5-17)20-15(23)21-16(2,3)4/h12-14,19H,5-11,18H2,1-4H3,(H2,20,21,23)/t12-,13+,14-/m0/s1
InChIKeyOIPHFBMFSVBVPZ-MJBXVCDLSA-N
MW347.94 g/mol
LogP0.95
Rot. Bonds8

About 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea

1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea (PubChem CID 90210451) has the molecular formula C16H34ClN5O and a molecular weight of 347.94 g/mol. Its IUPAC name is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea
PubChem CID90210451
Molecular FormulaC16H34ClN5O
Molecular Weight347.94 g/mol
Exact Mass347.25
IUPAC Name1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea
SMILESC[C@@H](CN)CN1C[C@H](NC(=O)NC(C)(C)C)C[C@H]1CNCCCl
InChIInChI=1S/C16H34ClN5O/c1-12(8-18)10-22-11-13(7-14(22)9-19-6-5-17)20-15(23)21-16(2,3)4/h12-14,19H,5-11,18H2,1-4H3,(H2,20,21,23)/t12-,13+,14-/m0/s1
InChIKeyOIPHFBMFSVBVPZ-MJBXVCDLSA-N
XLogP0.95
TPSA82.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.94
LogP ≤ 50.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea?
The IUPAC name of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea (CID 90210451) is 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea.
What is the SMILES notation for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea?
The canonical SMILES for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea is C[C@@H](CN)CN1C[C@H](NC(=O)NC(C)(C)C)C[C@H]1CNCCCl.
What is the InChIKey of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea?
The InChIKey is OIPHFBMFSVBVPZ-MJBXVCDLSA-N. The full InChI is InChI=1S/C16H34ClN5O/c1-12(8-18)10-22-11-13(7-14(22)9-19-6-5-17)20-15(23)21-16(2,3)4/h12-14,19H,5-11,18H2,1-4H3,(H2,20,21,23)/t12-,13+,14-/m0/s1.
What are the key properties of 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea?
1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea has a molecular weight of 347.94 g/mol, XLogP of 0.95, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,5S)-1-[(2S)-3-amino-2-methylpropyl]-5-[(2-chloroethylamino)methyl]pyrrolidin-3-yl]-3-tert-butylurea is sourced from PubChem (CID 90210451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).